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Compound Detail

CHEMBL1302969

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N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1302969
Phase Preclinical
Structure Type MOL
InChI Key BKZKGGRNJUJESN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.49
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O4S
MW 445.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.66 5.66 2169.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 2169.76 nM 5.66 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -

Data from ChEMBL 36 via Core Engine