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Compound Detail

CHEMBL210110

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O=C1NCc2c(-c3ccccc3Cl)cc(O)cc2N1c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210110
Phase Preclinical
Structure Type MOL
InChI Key KLSIEXRQFXOAFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.7
MW (Da)
6.38
ALogP
2
HBA
2
HBD
52.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl3N2O2
MW 419.70
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 2.0 nM 8.7 Inhibition of p38alpha 16750629

Literature References

PubMed DOI Target Context # Activities
16750629 10.1016/j.bmcl.2006.05.045 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine