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Compound Detail

CHEMBL5971979

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CCN1CCC[C@@H](Nc2nnc(-c3c(C)cc(C(F)(F)F)cc3O)cc2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5971979
Phase Preclinical
Structure Type MOL
InChI Key WDVSKZAAVZHIGP-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.38
ALogP
5
HBA
2
HBD
61.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N4O
MW 394.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 beta
CHEMBL1909490
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 beta IC50 = 1.9 nM 8.72 IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained accor... -

Data from ChEMBL 36 via Core Engine