Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000082 2
Target name Tax id
Ribonucleotide reductase 9606.0
407.471
Chemical Representations
InChI InChI=1S/C19H29N5O5/c1-4-6-11(7-5-2)18(26)29-14-17(28-12(8-25)19(14,3)27)24-10-23-13-15(20)21-9-22-16(13)24/h9-12,14,17,25,27H,4-8H2,1-3H3,(H2,20,21,22)/t12-,14+,17-,19-/m1/s1
InChI Key UIZZGMMPIOLAQU-MEQBGZRUSA-N
SMILES CCCC(CCC)C(=O)O[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@@]1(C)O
Molecular Formula C19H29N5O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP 1.177 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 145.610 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
NON-PROTEIN TARGET IC50 = 650000.0 nM Growth inhibition of human HL60 cells after 48 hrs by MTT assay CHEMBL3351354
K562 IC50 = 500000.0 nM Growth inhibition of human K562 cells after 48 hrs by MTT assay CHEMBL3351354
HuT78 IC50 = 912000.0 nM Growth inhibition of human HUT78 cells after 48 hrs by MTT assay CHEMBL3351354
HT-29 IC50 > 1000000.0 nM Growth inhibition of human HT-29 cells after 48 hrs by MTT assay CHEMBL3351354
MCF7 IC50 > 1000000.0 nM Growth inhibition of human MCF7 cells after 48 hrs by MTT assay CHEMBL3351354
HeLa IC50 > 1000000.0 nM Growth inhibition of human HeLa cells after 48 hrs by MTT assay CHEMBL3351354
NON-PROTEIN TARGET IC50 > 1000000.0 nM Growth inhibition of human Caco2 cells after 48 hrs by MTT assay CHEMBL3351354
HL-60 AC50 Induction of apoptosis in human HL60 cells after 24 to 48 hrs by acridine orange and ethidium bromide staining based fluorescence microscopy CHEMBL3351354
No relevant target T1/2 > 72.0 hr Half life in pH 7.4 isotonic sodium phosphate buffer at 37 degC by HPLC-DAD-ESI-MS method CHEMBL3351354
Serum T1/2 > 72.0 hr Half life in RPMI-1640 medium containing 10% fetal calf serum assessed as compound disappearance by HPLC-DAD-ESI-MS method CHEMBL3351354
Ribonucleotide reductase Inhibition % Inhibition of ribonucleotide reductase in human HL60 cells assessed as intracellular dNTP pools level at 1.2 mM after 1 hr by HPLC method CHEMBL3351354
Ribonucleotide reductase Inhibition % Inhibition of human recombinant ribonucleotide reductase at 1.2 mM CHEMBL3351354
HL-60 Activity = 51.0 % Induction of cell cycle arrest in human HL60 cells assessed as accumulation at G1 phase at 1 mM after 24 hrs by propidium iodide staining based flow cytometry (Rvb = 32%) CHEMBL3351354
HL-60 Activity = 40.0 % Induction of cell cycle arrest in human HL60 cells assessed as accumulation at S phase at 1 mM after 24 hrs by propidium iodide staining based flow cytometry (Rvb = 54%) CHEMBL3351354
HL-60 Activity = 9.0 % Induction of cell cycle arrest in human HL60 cells assessed as accumulation at G2M phase at 1 mM after 24 hrs by propidium iodide staining based flow cytometry (Rvb = 12%) CHEMBL3351354