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Compound Detail

CHEMBL408908

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Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408908
Phase Preclinical
Structure Type MOL
InChI Key SGCIAOLKXTXQDD-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
1.70
ALogP
6
HBA
5
HBD
133.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F3N5O3
MW 451.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 7.85 7.8 14.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 14.0 nM 7.85 Displacement of [125I]MCP1 from human CCR2b in THP1 cells 18313297
C-C chemokine receptor type 2 IC50 = 18.0 nM 7.75 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... 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