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Compound Detail

CHEMBL272331

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COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272331
Phase Preclinical
Structure Type MOL
InChI Key MLYWTGAAWAAAKB-QGZVFWFLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
2.54
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O4
MW 451.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.50

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 7.11 6.965 77.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 77.0 nM 7.11 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... 18313297
C-C chemokine receptor type 2 IC50 = 153.0 nM 6.82 Displacement of [125I]MCP1 from human CCR2b in THP1 cells 18313297

Literature References

PubMed DOI Target Context # Activities
18313297 10.1016/j.bmcl.2008.02.015 C-C chemokine receptor type 2 2

Data from ChEMBL 36 via Core Engine