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Compound Detail

CHEMBL63071

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CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1

Basic Information

ChEMBL ID CHEMBL63071
Phase Preclinical
Structure Type MOL
InChI Key ZFJZXGAFKPFNSG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
6.12
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.55
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 C20H20Cl2N4O
MW 403.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.11

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 30.0 nM 7.52 Inhibition of mitogen-activated protein kinase p38 alpha 2 10999468

Literature References

PubMed DOI Target Context # Activities
10999468 10.1016/s0960-894x(00)00272-9 Mitogen-activated protein kinase 14 2
10999468 10.1016/s0960-894x(00)00272-9 No relevant target 2
10999468 10.1016/s0960-894x(00)00272-9 SW1353 1

Data from ChEMBL 36 via Core Engine