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Compound Detail

CHEMBL5910216

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Cc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN3CCC[C@H]23)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5910216
Phase Preclinical
Structure Type MOL
InChI Key WIMFKJQIGRMTGO-GDBMZVCRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
4.09
ALogP
6
HBA
2
HBD
70.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23F3N4O2
MW 408.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 beta
CHEMBL1909490
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 beta IC50 = 0.8 nM 9.1 IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained accor... -

Data from ChEMBL 36 via Core Engine