Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001421 7
Target name Tax id
DNA polymerase alpha subunit 9606.0
282.351
Chemical Representations
InChI InChI=1S/C15H18N6/c1-2-3-4-10-5-7-11(8-6-10)19-15-20-13(16)12-14(21-15)18-9-17-12/h5-9H,2-4H2,1H3,(H4,16,17,18,19,20,21)
InChI Key JSFFGFGRNFFOGA-UHFFFAOYSA-N
SMILES CCCCc1ccc(Nc2nc(N)c3[nH]cnc3n2)cc1
Molecular Formula C15H18N6
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Unmatch
Calculated Properties
logP 3.021 Computed by RDKit
Heavy Atom Count 21 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 92.510 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
DNA polymerase alpha subunit Ki = 14400.0 nM Compound was evaluated for the concentration which gives half-maximal inhibition of Chinese Hamster Ovary DNA polymerase alpha CHEMBL1123655
HeLa Inhibition = 92.0 % Compound (at a concentration of 100 uM) was evaluated for the effect on DNA synthesis by HeLa cells in culture and the percentage inhibition of [3H]- thymidine incorporation after 3h of addition was reported. CHEMBL1123655
HeLa IC50 = 23000.0 nM Compound was evaluated for the effect on DNA synthesis by HeLa cells in culture and the inhibition of [3H]- thymidine incorporation after 3h of addition CHEMBL1123655
HeLa IC50 = 40000.0 nM Compound was evaluated for the effect on growth and macromolecule synthesis by HeLa cells and the cell growth inhibition CHEMBL1123655
HeLa Inhibition = 47.0 % Compound (at a concentration of 100 uM) was evaluated for the effect on growth and macromolecule synthesis by HeLa cells and the percentage inhibition of [3H]- leucine incorporation after 3h of addition CHEMBL1123655
HeLa Inhibition = 93.0 % Percent inhibition against [3H]uridine incorporation into DNA of HeLa cell after 45 mins of treatment CHEMBL1123655
HeLa Inhibition = 87.0 % Percent inhibition against [3H]uridine incorporation into RNA of HeLa cell after 45 mins of treatment CHEMBL1123655
SN12C GI50 13931.57 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
MDA-N GI50 16943.38 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
ACHN GI50 16982.44 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H23 GI50 17139.57 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
UO-31 GI50 12676.52 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
HL-60 GI50 18706.82 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
HOP-92 GI50 15452.54 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
DU-145 GI50 19230.92 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) CHEMBL1201862
SF-539 GI50 18793.17 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-MEL-5 GI50 16982.44 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
Malme-3M GI50 22181.96 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
A498 GI50 11194.38 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the A498 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
K562 GI50 28054.34 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-3 GI50 20749.14 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-3 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
MOLT-4 GI50 924.7 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MOLT-4 Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI/ADR-RES GI50 15170.5 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI/ADR-RES Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
U-251 GI50 24434.31 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the U251 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-5 GI50 30478.95 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-5 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-8 GI50 15848.93 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-8 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
MDA-MB-231 GI50 19815.27 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-MB-231/ATCC Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
SNB-19 GI50 17823.79 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SNB-19 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
TK-10 GI50 16443.72 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the TK-10 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
SW-620 GI50 30269.13 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SW-620 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H522 GI50 14723.13 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H522 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
KM12 GI50 18323.14 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the KM12 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
M14 GI50 31188.9 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the M14 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H322M GI50 19678.86 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H322M Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
RPMI-8226 GI50 25351.29 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the RPMI-8226 Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-4 GI50 24490.63 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-4 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
LOX IMVI GI50 18407.72 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the LOX IMVI Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
BT-549 GI50 21527.82 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the BT-549 Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-MEL-2 GI50 22387.21 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-2 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
HCC 2998 GI50 24043.63 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HCC-2998 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
A549 GI50 21330.45 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the A549/ATCC Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
HCT-15 GI50 25003.45 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HCT-15 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
HCT-116 GI50 17139.57 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HCT-116 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
SF-268 GI50 14859.36 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-268 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
PC-3 GI50 14996.85 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the PC-3 Prostate cell line. (Class of assay: confirmatory) CHEMBL1201862
EKVX GI50 19633.6 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the EKVX Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
MCF7 GI50 18407.72 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-OV-3 GI50 20796.97 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-OV-3 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H460 GI50 22855.99 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H460 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
T47D GI50 35075.19 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the T-47D Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
UACC-62 GI50 17179.08 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UACC-62 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
MDA-MB-435 GI50 21527.82 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-MB-435 Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
CAKI-1 GI50 15523.87 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the CAKI-1 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
IGROV-1 GI50 12133.89 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
SF-295 GI50 25882.13 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-295 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
786-0 GI50 17218.69 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the 786-0 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
Hs-578T GI50 17741.89 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HS 578T Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
UACC-257 GI50 26485.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UACC-257 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
CCRF-CEM GI50 21677.04 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the CCRF-CEM Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H226 GI50 8729.71 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H226 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-MEL-28 GI50 22490.55 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-28 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
HT-29 GI50 13835.66 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HT29 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
COLO 205 GI50 18323.14 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the COLO 205 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862