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Compound Detail

CHEMBL317876

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CC(C)(C)c1cc(CC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317876
Phase Preclinical
Structure Type MOL
InChI Key VWISUWJOZVMOBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.9
MW (Da)
5.00
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.70
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O
MW 367.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

Kd 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 1500.0 nM 5.82 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485

Literature References

PubMed DOI Target Context # Activities
12086485 10.1021/jm020057r MAP kinase p38 1

Data from ChEMBL 36 via Core Engine