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Compound Detail

CHEMBL3144029

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NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144029
Phase Preclinical
Structure Type MOL
InChI Key CRWWKLKZKYLFQV-VSKCBFOOSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

667.5
MW (Da)
-2.19
ALogP
18
HBA
8
HBD
318.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N7O13P2S
MW 667.49
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 0.57

Activity Summary

IC50 4 meas. best 6.96
Ki 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 Ki 6.96 6.96 110.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.96 6.96 110.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 Ki 6.96 6.96 110.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL3169
 Ki 6.64 6.64 230.0 1
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 110.0 nM 6.96 The compound was assayed to determine the inhibitory activity against human Inos... 9258359
Inosine-5'-monophosphate dehydrogenase 1 Ki = 110.0 nM 6.96 Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPD... 11806722
Inosine-5'-monophosphate dehydrogenase 2 Ki = 110.0 nM 6.96 Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPD... 11806722
Inosine-5'-monophosphate dehydrogenase 2 Ki = 230.0 nM 6.64 Compound was tested for inhibitory activity against Inosine-5'-monophosphate deh... 2875185
K562 IC50 = 18000.0 nM 4.75 Concentration of the Antiproliferative compound required for the 50% inhibition ... 11806722
K562 IC50 = 18000.0 nM 4.75 Tested for inhibition of growth in human erythroleukemia K-562 cells. 9111303
K562 IC50 = 18000.0 nM 4.75 Antiproliferative activity against K562 erythroid leukemic cells was determined. 9258359

Literature References

PubMed DOI Target Context # Activities
2875185 10.1021/jm00159a027 P388 13
9111303 10.1021/jm960641y K562 6
11806722 10.1021/jm0104116 K562 3
9258359 10.1021/jm970247f K562 3
2875185 10.1021/jm00159a027 Unchecked 2
7707313 10.1021/jm00007a007 Inosine-5'-monophosphate dehydrogenase 2 2
11806722 10.1021/jm0104116 Inosine-5'-monophosphate dehydrogenase 1 1
11806722 10.1021/jm0104116 Inosine-5'-monophosphate dehydrogenase 2 1
2875185 10.1021/jm00159a027 Inosine-5'-monophosphate dehydrogenase 2 1
9258359 10.1021/jm970247f Inosine-5'-monophosphate dehydrogenase 2 1
9258359 10.1021/jm970247f Unchecked 1

Data from ChEMBL 36 via Core Engine