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Compound Detail

CHEMBL6029082

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CN1CCC[C@@H](Nc2ccc(-c3c(O)cc(Cl)cc3C(F)(F)F)nn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6029082
Phase Preclinical
Structure Type MOL
InChI Key AFRPLZNEVQUADF-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.8
MW (Da)
4.03
ALogP
5
HBA
2
HBD
61.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClF3N4O
MW 386.81
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 beta
CHEMBL1909490
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 beta IC50 = 2.6 nM 8.59 IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained accor... -

Data from ChEMBL 36 via Core Engine