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Compound Detail

CHEMBL196230

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CCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196230
Phase Preclinical
Structure Type MOL
InChI Key RJHSFROTHLVFBY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.69
ALogP
8
HBA
3
HBD
120.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N8O
MW 404.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.20

Activity Summary

IC50 1 meas.
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Ki 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Ki = 15.0 nM 7.82 Binding affinity for human p38 MAP kinase expressed in Escherichia coli using [g... 16190753

Literature References

PubMed DOI Target Context # Activities
16190753 10.1021/jm0503594 MAP kinase p38 1
16190753 10.1021/jm0503594 PBMC 1

Data from ChEMBL 36 via Core Engine