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Compound Detail

CHEMBL209063

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CN(C)CCC[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209063
Phase Preclinical
Structure Type MOL
InChI Key MOHSATSDFRBXRS-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
5.47
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F6N2O
MW 446.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 13.0 nM 7.89 Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells 16698264

Literature References

PubMed DOI Target Context # Activities
16698264 10.1016/j.bmcl.2006.04.045 C-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine