Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL410829

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410829
Phase Preclinical
Structure Type MOL
InChI Key FAAVOKBSFIJHRY-GOSISDBHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.83
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.78
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 C21H22F3N3O2
MW 405.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.92

Activity Summary

IC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.38 6.27 418.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 418.0 nM 6.38 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... 18313297
C-C chemokine receptor type 2 IC50 = 690.0 nM 6.16 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