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Compound Detail

CHEMBL3561495

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O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3561495
Phase Preclinical
Structure Type MOL
InChI Key GBCIGVHHFDTHOQ-FPYGCLRLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.8
MW (Da)
5.48
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19BrClF3N2O
MW 487.75
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 8.28 8.28 5.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 5.23 nM 8.28 PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 rec... -

Data from ChEMBL 36 via Core Engine