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Compound Detail

CHEMBL403140

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CCNc1ncc(C(=O)Nc2c(C)cccc2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403140
Phase Preclinical
Structure Type MOL
InChI Key BMPGTXGFJHNBIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

295.8
MW (Da)
3.79
ALogP
4
HBA
2
HBD
54.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClN3OS
MW 295.80
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.25

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 140.0 nM 6.85 Inhibition of human p38alpha 18313298

Literature References

PubMed DOI Target Context # Activities
18313298 10.1016/j.bmcl.2008.02.031 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine