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Compound Detail

CHEMBL273195

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O=C(CNC(=O)c1cccc(OC(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273195
Phase Preclinical
Structure Type MOL
InChI Key ABSDATGZYRKKAQ-QGZVFWFLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
3.36
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClF3N3O3
MW 455.86
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.44 6.375 360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 360.0 nM 6.44 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... 18313297
C-C chemokine receptor type 2 IC50 = 489.0 nM 6.31 Displacement of [125I]MCP1 from human CCR2b in THP1 cells 18313297

Literature References

PubMed DOI Target Context # Activities
18313297 10.1016/j.bmcl.2008.02.015 C-C chemokine receptor type 2 2

Data from ChEMBL 36 via Core Engine