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Compound Detail

CHEMBL89154

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COCC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89154
Phase Preclinical
Structure Type MOL
InChI Key YRVKFGJACHQHIQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.44
ALogP
4
HBA
2
HBD
68.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O2
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.65

Activity Summary

Kd 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 5.85 5.85 1400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 1400.0 nM 5.85 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 1400.0 nM 5.85 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485

Literature References

PubMed DOI Target Context # Activities
15115396 10.1021/jm0304358 MAP kinase p38 1
12086485 10.1021/jm020057r MAP kinase p38 1

Data from ChEMBL 36 via Core Engine