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Compound Detail

CHEMBL116596

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CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116596
Phase Preclinical
Structure Type MOL
InChI Key JJQNOQLSSLROJL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.97
ALogP
8
HBA
1
HBD
113.4
PSA (Ų)
0.45
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 C24H21N5O4
MW 443.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.58 6.58 266.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 266.0 nM 6.58 Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMP... 14505670

Literature References

PubMed DOI Target Context # Activities
14505670 10.1016/s0960-894x(03)00757-1 Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine