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Compound Detail

CHEMBL259916

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COC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259916
Phase Preclinical
Structure Type MOL
InChI Key XDGGUKJAPTZLOW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

506.4
MW (Da)
5.05
ALogP
6
HBA
0
HBD
74.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20BrNO5
MW 506.35
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 14.0 nM 7.85 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