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Compound Detail

CHEMBL25689

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COc1cc(NC(=O)CC(=O)Nc2cccc(C)c2)ccc1-c1cnco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25689
Phase Preclinical
Structure Type MOL
InChI Key BIOXMABCPDQHQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.63
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4
MW 365.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 440.0 nM 6.36 Inhibition of human Inosine-5'-monophosphate dehydrogenase 2 11965381

Literature References

PubMed DOI Target Context # Activities
11965381 10.1016/s0960-894x(02)00132-4 Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine