Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002433 8
Target name Tax id
Serotonin 4 (5-HT4) receptor 9606.0
Adenosine A2a receptor 9606.0
Serotonin 3a (5-HT3a) receptor 9606.0
Serotonin 2c (5-HT2c) receptor 9606.0
Serotonin 2a (5-HT2a) receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Serotonin 2b (5-HT2b) receptor 9606.0
Serotonin 7 (5-HT7) receptor 9606.0
Serotonin 5a (5-HT5a) receptor 9606.0
Serotonin 1b (5-HT1b) receptor 9606.0
Serotonin 6 (5-HT6) receptor 9606.0
Adenosine A1 receptor 9606.0
Serotonin 1d (5-HT1d) receptor 9606.0
Serotonin 1e (5-HT1e) receptor 9606.0
Adenosine A3 receptor 9606.0
Serotonin 1a (5-HT1a) receptor 9606.0
Transmembrane domain-containing protein TMIGD3 9606.0
406.273
Chemical Representations
InChI InChI=1S/C18H17Cl2N5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/m0/s1
InChI Key JDKVLAUQQJFNTK-JHOKLZQASA-N
SMILES O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
Molecular Formula C18H17Cl2N5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 2.658 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 96.090 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 3070.0 nM Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells CHEMBL1144175
Adenosine A2a receptor Ki = 4510.0 nM Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells CHEMBL1144175
Adenosine A3 receptor Ki = 1.06 nM Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells CHEMBL1144175
Adenosine A3 receptor Efficacy = 2.9 % Antagonist activity at human adenosine A3 receptor expressed in CHO cells at 10 uM by [35S]GTPgammaS binding assay relative to NECA CHEMBL1144175
Adenosine receptors; A1 & A3 FC = 2900.0 Selectivity for human adenosine A3 receptor over human adenosine A1 receptor expressed in CHO cells CHEMBL1144175
Unchecked FC = 4250.0 Selectivity for human adenosine A3 receptor expressed in CHO cells over human adenosine A2A receptor expressed in HEK cells CHEMBL1144175
Adenosine A3 receptor Ki = 1.06 nM Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting CHEMBL1154768
Adenosine A2a receptor Ki = 4510.0 nM Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting CHEMBL1154768
Adenosine A1 receptor Ki = 3070.0 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting CHEMBL1154768
Adenosine A3 receptor Efficacy = 2.9 % Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding at 10 uM relative to NECA CHEMBL1154768
Serotonin 1a (5-HT1a) receptor Inhibition < 50.0 % Displacement of [3H]WAY100635 from human 5-HT1AR expressed in CHO cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 1d (5-HT1d) receptor Inhibition < 50.0 % Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEK-T cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 1b (5-HT1b) receptor Inhibition < 50.0 % Displacement of [3H]5-CT from human 5-HT1BR expressed in HEK cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 1e (5-HT1e) receptor Inhibition < 50.0 % Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 4 (5-HT4) receptor Inhibition < 50.0 % Displacement of [3H]GR113808 from human 5-HT4 receptor at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 6 (5-HT6) receptor Inhibition < 50.0 % Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 7 (5-HT7) receptor Inhibition < 50.0 % Displacement of [3H]LSD from human 5-HT7A receptor expressed in HEK cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 2a (5-HT2a) receptor Ki > 10000.0 nM Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method CHEMBL3862033
Serotonin 3a (5-HT3a) receptor Ki = 3260.0 nM Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method CHEMBL3862033
Serotonin 2a (5-HT2a) receptor Inhibition < 10.0 % Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 2b (5-HT2b) receptor Ki = 2390.0 nM Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting method CHEMBL3862033
Serotonin 2b (5-HT2b) receptor Inhibition > 50.0 % Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Serotonin 2c (5-HT2c) receptor Ki = 4100.0 nM Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method CHEMBL3862033
Serotonin 2c (5-HT2c) receptor Inhibition > 50.0 % Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes at 10 uM incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033
Adenosine A1 receptor Ki = 1600.0 nM Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation counting method CHEMBL3862033
Adenosine A2a receptor Ki = 4520.0 nM Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method CHEMBL3862033
Adenosine A2a receptor Inhibition > 50.0 % Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed in HEK293 cell membranes at 10 uM after 60 mins by liquid scintillation counting method relative to control CHEMBL3862033
Transmembrane domain-containing protein TMIGD3 Ki = 4900.0 nM Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 mins by gamma counting method CHEMBL3862033
Serotonin 5a (5-HT5a) receptor Inhibition < 50.0 % Displacement of [3H]LSD from human 5-HT5A receptor expressed in Flp-In-CHO cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method relative to control CHEMBL3862033