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Compound Detail

CHEMBL3560864

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O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3560864
Phase Preclinical
Structure Type MOL
InChI Key DCJJLLVHTSNQSO-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
3.45
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19BrN2O2
MW 399.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 9.21 9.21 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 0.62 nM 9.21 PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 rec... -

Data from ChEMBL 36 via Core Engine