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Compound Detail

CHEMBL5777917

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COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(O)C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5777917
Phase Preclinical
Structure Type MOL
InChI Key UZYWWOWQGPMEIC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
2.15
ALogP
8
HBA
2
HBD
118.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3N5O5
MW 493.44
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 8.05 7.425 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 9.0 nM 8.05 Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM... -
Interleukin-1 receptor-associated kinase 4 IC50 = 158.0 nM 6.8 Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM... -

Data from ChEMBL 36 via Core Engine