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Compound Detail

CHEMBL1802640

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CNC(=O)c1ccc(CO)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802640
Phase Preclinical
Structure Type MOL
InChI Key WGROYRNAUJEBMH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

493.3
MW (Da)
3.62
ALogP
5
HBA
2
HBD
80.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrF2N2O4
MW 493.30
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.49 6.49 325.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 325.0 nM 6.49 Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 m... 21641211

Literature References

PubMed DOI Target Context # Activities
21641211 10.1016/j.bmcl.2011.04.121 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine