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Compound Detail

CHEMBL379818

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CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379818
Phase Preclinical
Structure Type MOL
InChI Key MTTGKUZGRFVEOS-INIZCTEOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
4.29
ALogP
4
HBA
2
HBD
44.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F6N3OS
MW 453.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.70

Activity Summary

IC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.37 6.37 424.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 424.0 nM 6.37 Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells 16698264
C-C chemokine receptor type 2 IC50 = 424.0 nM 6.37 Antagonist activity at human CCR2b receptor 18258426
C-C chemokine receptor type 2 IC50 = 426.58 nM 6.37 Antagonist activity at human CCR2b receptor 18258426

Literature References

PubMed DOI Target Context # Activities
18258426 10.1016/j.bmcl.2008.01.023 C-C chemokine receptor type 2 2
16698264 10.1016/j.bmcl.2006.04.045 C-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine