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Compound Detail

CHEMBL118988

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CC[C@H](CC#N)OC(=O)NCc1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118988
Phase Preclinical
Structure Type MOL
InChI Key GIXCDHPRXDBJBN-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
4.13
ALogP
6
HBA
3
HBD
136.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O4
MW 421.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 6.0 nM 8.22 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