Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002232 4
Target name Tax id
Inosine-5'-monophosphate dehydrogenase 2
705.458
Chemical Representations
InChI InChI=1S/C20H24F3N7O12P2S/c21-9-11(31)7(42-19(9)30-5-28-10-15(24)26-4-27-17(10)30)1-39-43(35,36)20(22,23)44(37,38)40-2-8-12(32)13(33)14(41-8)18-29-6(3-45-18)16(25)34/h3-5,7-9,11-14,19,31-33H,1-2H2,(H2,25,34)(H,35,36)(H,37,38)(H2,24,26,27)/t7-,8+,9+,11-,12+,13+,14+,19-/m0/s1
InChI Key SXDOXQDCRJQRTG-KGPUBPOUSA-N
SMILES NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1
Molecular Formula C20H24F3N7O12P2S
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.624 Computed by RDKit
Heavy Atom Count 45 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 17 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 11 Computed by RDKit
Topological Polar Surface Area 297.810 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 800.0 nM The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 CHEMBL1130108
K562 IC50 = 13000.0 nM Antiproliferative activity against K562 erythroid leukemic cells was determined. CHEMBL1130108
K562 Concentration = 13.0 uM The concentration used to induce differentiation in K562 cells CHEMBL1130108
K562 Positive cells = 40.0 % The ability to induce differentiation in K562 cells was estimated by determining the fraction of benzidine positive cells converted following incubation with the compound. CHEMBL1130108
Unchecked Concentration = 3.1 % Percentage of benzidine positive cells is divided by the concentration used. CHEMBL1130108