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Compound Detail

CHEMBL5787727

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CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(C(=O)O)ccc4F)cc3C2=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5787727
Phase Preclinical
Structure Type MOL
InChI Key AXHBZRPJIMBQBP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
4.59
ALogP
6
HBA
1
HBD
101.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FN5O3
MW 457.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 5
CHEMBL5285
 IC50 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 5 IC50 = 0.3 nM 9.52 Kinase Activity Inhibition Assay: Inhibition of ASK1 kinase activity was determi... -

Data from ChEMBL 36 via Core Engine