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Compound Detail

CHEMBL5761984

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

Basic Information

ChEMBL ID CHEMBL5761984
Phase Preclinical
Structure Type MOL
InChI Key QUDFDOVBNXVZAM-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
4.39
ALogP
5
HBA
2
HBD
61.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F6N4O
MW 420.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 beta
CHEMBL1909490
 IC50 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 beta IC50 = 3.2 nM 8.49 IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained accor... -

Data from ChEMBL 36 via Core Engine