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Compound Detail

CHEMBL5967958

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COc1cc2nn(CC(=O)N3CCCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5967958
Phase Preclinical
Structure Type MOL
InChI Key KLYUIULBOLQCAO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
3.33
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F3N5O3
MW 447.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 24.0 nM 7.62 Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM... -

Data from ChEMBL 36 via Core Engine