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Compound Detail

CHEMBL5774519

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Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(OC(F)(F)F)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5774519
Phase Preclinical
Structure Type MOL
InChI Key VSDVYMYIAZQXEP-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.56
ALogP
6
HBA
2
HBD
70.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N4O2
MW 382.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 beta
CHEMBL1909490
 IC50 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 beta IC50 = 0.7 nM 9.15 IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained accor... -

Data from ChEMBL 36 via Core Engine