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Compound Detail

CHEMBL87830

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CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(C2CCCCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87830
Phase Preclinical
Structure Type MOL
InChI Key CBPLDNYLJICMAR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
5.33
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.79
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N4O
MW 340.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.69

Activity Summary

Kd 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 6.3 6.3 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 500.0 nM 6.3 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 500.0 nM 6.3 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