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Compound Detail

CHEMBL398354

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Cc1ccc(CNC[C@@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398354
Phase Preclinical
Structure Type MOL
InChI Key KNRXZXWLFHXTFX-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.32
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F3N3O3
MW 437.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.5 6.5 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 320.0 nM 6.5 Displacement of [125]MCP1 from CCR2 in human PBMCs 17720492
C-C chemokine receptor type 2 IC50 = 320.0 nM 6.5 Displacement of [125-I]MCP1 from CCR2 on human PBMC 22475558

Literature References

PubMed DOI Target Context # Activities
17720492 10.1016/j.bmcl.2007.07.028 C-C chemokine receptor type 2 1
17720492 10.1016/j.bmcl.2007.07.028 C-C chemokine receptor type 1 1
22475558 10.1016/j.bmcl.2012.03.007 C-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine