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Compound Detail

CHEMBL257702

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

Basic Information

ChEMBL ID CHEMBL257702
Phase Preclinical
Structure Type MOL
InChI Key GJJXJJBPVXJHJM-GOSISDBHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
2.97
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F4N3O2
MW 423.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.07

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.92 6.47 121.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 121.0 nM 6.92 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... 18313297
C-C chemokine receptor type 2 IC50 = 960.0 nM 6.02 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