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Compound Detail

CHEMBL2182072

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O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccccc2C3=O)ccc1F)c1ccoc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2182072
Phase Preclinical
Structure Type MOL
InChI Key YLGWYHSYMODPPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
5.74
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19FN2O3
MW 426.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 4.0 nM 8.4 Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2 22897496

Literature References

PubMed DOI Target Context # Activities
22897496 10.1021/jm300951u Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine