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Compound Detail

CHEMBL3559757

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CC(C)(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3559757
Phase Preclinical
Structure Type MOL
InChI Key OVPRELLQZCOJCZ-MDWZMJQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
5.10
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.62
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 C24H29BrN2O
MW 441.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 8.03 8.03 9.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 9.36 nM 8.03 PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 rec... -

Data from ChEMBL 36 via Core Engine