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Compound Detail

CHEMBL6049792

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Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(C[C@H](C)O)C2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6049792
Phase Preclinical
Structure Type MOL
InChI Key IDELHSXGXMXFQI-DZGCQCFKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.43
ALogP
6
HBA
3
HBD
81.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N4O2
MW 410.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 beta
CHEMBL1909490
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 beta IC50 = 3.3 nM 8.48 IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained accor... -

Data from ChEMBL 36 via Core Engine