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Compound Detail

CHEMBL3561255

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Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3561255
Phase Preclinical
Structure Type MOL
InChI Key SIPOQHFVWFXQKF-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
4.12
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23BrN2O
MW 399.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 8.75 8.75 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 1.77 nM 8.75 PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 rec... -

Data from ChEMBL 36 via Core Engine