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Compound Detail

CHEMBL1543720

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N#C/C(=C/c1c[nH]nc1-c1cccc(Br)c1)C(=O)O

Basic Information

ChEMBL ID CHEMBL1543720
Phase Preclinical
Structure Type MOL
InChI Key OORPKZGJNPCQLH-WTKPLQERSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

318.1
MW (Da)
2.83
ALogP
3
HBA
2
HBD
89.8
PSA (Ų)
0.67
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 C13H8BrN3O2
MW 318.13
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
IC50 5.95 5.95 1115.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 1115.35 nM 5.95 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -

Data from ChEMBL 36 via Core Engine