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Compound Detail

CHEMBL182958

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CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(O)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182958
Phase Preclinical
Structure Type MOL
InChI Key SOSNLMJBMBKLPD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
3.63
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.50
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 C28H34N2O4S
MW 494.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.15 6.15 710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 710.0 nM 6.15 Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-... 15454235
C-C chemokine receptor type 2 IC50 = 710.0 nM 6.15 Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B 15454236

Literature References

PubMed DOI Target Context # Activities
15454235 10.1016/j.bmcl.2004.08.008 C-C chemokine receptor type 2 2
15454236 10.1016/j.bmcl.2004.08.009 C-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine