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Compound Detail

CHEMBL194813

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CNc1nc(Nc2cc(C(=O)NOC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194813
Phase Preclinical
Structure Type MOL
InChI Key XJGYVASDBIPRAF-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.22
ALogP
8
HBA
3
HBD
115.2
PSA (Ų)
0.60
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 C21H29N7O2
MW 411.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 4.19
Ki 1 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Ki 10.33 10.33 0.0 1
PBMC
CHEMBL613107
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Ki = 0.047 nM 10.33 Binding affinity for human p38 MAP kinase expressed in Escherichia coli using [g... 16190753
PBMC IC50 = 64000.0 nM 4.19 Concentration required to inhibit LPS-induced TNFalpha production in human perip... 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