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Compound Detail

CHEMBL259404

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COC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259404
Phase Preclinical
Structure Type MOL
InChI Key YAQGZXCLYCWIEO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.91
ALogP
6
HBA
0
HBD
82.4
PSA (Ų)
0.43
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 C25H21NO5S
MW 447.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 59.0 nM 7.23 Inhibition of human JNK1 by radiometric assay 18313304

Literature References

PubMed DOI Target Context # Activities
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine