Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001941 4
Target name Tax id
Inosine-5'-monophosphate dehydrogenase 2
662.461
Chemical Representations
InChI InChI=1S/C23H29FN6O12P2/c24-14-16(31)12(42-23(14)30-8-29-15-20(25)27-7-28-22(15)30)5-39-43(35,36)9-44(37,38)40-6-13-17(32)18(33)19(41-13)10-2-1-3-11(4-10)21(26)34/h1-4,7-8,12-14,16-19,23,31-33H,5-6,9H2,(H2,26,34)(H,35,36)(H,37,38)(H2,25,27,28)/t12-,13+,14+,16-,17+,18+,19-,23-/m0/s1
InChI Key DSLFDLIPZPCXSY-REXYNFTDSA-N
SMILES NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c1
Molecular Formula C23H29FN6O12P2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.673 Computed by RDKit
Heavy Atom Count 44 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 15 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 11 Computed by RDKit
Topological Polar Surface Area 284.920 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 175000.0 nM The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 CHEMBL1130108
K562 IC50 nM Antiproliferative activity against K562 erythroid leukemic cells was determined; NE=no effect CHEMBL1130108
K562 Concentration = 75.0 PuM The concentration used to induce differentiation in K562 cells CHEMBL1130108
K562 Positive cells = 9.0 % 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 = 0.1 % Percentage of benzidine positive cells is divided by the concentration used. CHEMBL1130108