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Compound Detail

CHEMBL3561208

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CCCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3561208
Phase Preclinical
Structure Type MOL
InChI Key OUIMBPCJEAEJRG-JXMROGBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
3.32
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23BrN2O2
MW 379.30
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 5.62 nM 8.25 PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 rec... -

Data from ChEMBL 36 via Core Engine