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Compound Detail

CHEMBL271289

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Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271289
Phase Preclinical
Structure Type MOL
InChI Key KKSLFTHPHPPNHS-MRXNPFEDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

499.3
MW (Da)
3.17
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.53
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 C21H22BrF3N4O2
MW 499.33
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

IC50 2 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 8.59 7.765 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 2.6 nM 8.59 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... 18313297
C-C chemokine receptor type 2 IC50 = 116.0 nM 6.94 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