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Compound Detail

CHEMBL184240

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Cc1csc(C(=O)NNC(=O)CNC2CCN(CCC(c3ccccc3)c3ccccc3)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184240
Phase Preclinical
Structure Type MOL
InChI Key DASMXTQNHXWBJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
3.70
ALogP
5
HBA
3
HBD
73.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O2S
MW 476.65
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 33000.0 nM 4.48 Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B 15454236

Literature References

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

Data from ChEMBL 36 via Core Engine