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Compound Detail

CHEMBL3560041

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O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3560041
Phase Preclinical
Structure Type MOL
InChI Key VGOSFOBFUMZMFX-XBXARRHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.2
MW (Da)
5.11
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.60
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 C20H19BrCl2N2O
MW 454.20
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 8.76 8.76 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 1.72 nM 8.76 PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 rec... -

Data from ChEMBL 36 via Core Engine