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Compound Detail

CHEMBL248420

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CNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248420
Phase Preclinical
Structure Type MOL
InChI Key SGFNALWKISCJLN-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
2.07
ALogP
4
HBA
4
HBD
99.3
PSA (Ų)
0.46
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 C23H27F3N4O3
MW 464.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 230.0 nM 6.64 Displacement of [125]MCP1 from CCR2 in human PBMCs 17720492

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

Data from ChEMBL 36 via Core Engine