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Compound Detail

CHEMBL208685

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

Basic Information

ChEMBL ID CHEMBL208685
Phase Preclinical
Structure Type MOL
InChI Key ALCHXFSAGPIQMB-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.38
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.53
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 C21H22F6N2OS
MW 464.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 25.0 nM 7.6 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