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Compound Detail

CHEMBL383137

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CCCNc1ncnc(Nc2cc(C(=O)NOC)ccc2C)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383137
Phase Preclinical
Structure Type MOL
InChI Key HSQMAKZHOAZZPL-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.51
ALogP
7
HBA
3
HBD
112.0
PSA (Ų)
0.66
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 C17H20N6O2
MW 340.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.67

Activity Summary

IC50 1 meas.
Ki 1 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Ki 9.01 9.01 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Ki = 0.97 nM 9.01 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