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Compound Detail

CHEMBL259484

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CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cn(C(=O)NC)c(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259484
Phase Preclinical
Structure Type MOL
InChI Key QRQZGNPFYXQURD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
4.66
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN4O3
MW 462.94
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 8.17 8.17 6.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 6.8 nM 8.17 Inhibition of human JNK1 by radiometric assay 18313930

Literature References

PubMed DOI Target Context # Activities
18313930 10.1016/j.bmc.2008.02.028 Mitogen-activated protein kinase 8 2
18313930 10.1016/j.bmc.2008.02.028 ADMET 2
18313930 10.1016/j.bmc.2008.02.028 No relevant target 1

Data from ChEMBL 36 via Core Engine