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Compound Detail

CHEMBL522688

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CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522688
Phase Preclinical
Structure Type MOL
InChI Key GWYSPLBUEQXDCT-LIIWEDMYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
5.94
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.45
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34F6N2O2
MW 508.55
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.18

Activity Summary

IC50 8 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 9.52 8.69 0.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 0.3 nM 9.52 Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis ... 19237282
C-C chemokine receptor type 2 IC50 = 0.3 nM 9.52 Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis ... 19237282
C-C chemokine receptor type 2 IC50 = 0.3 nM 9.52 Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis ... 19237282
C-C chemokine receptor type 2 IC50 = 1.5 nM 8.82 Antagonist activity at CCR2 (unknown origin) -
C-C chemokine receptor type 2 IC50 = 3.0 nM 8.52 Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells 19237282
C-C chemokine receptor type 2 IC50 = 3.0 nM 8.52 Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells 19237282
C-C chemokine receptor type 2 IC50 = 5.6 nM 8.25 Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells 19237282
C-C chemokine receptor type 2 IC50 = 141.0 nM 6.85 Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells 19237282

Literature References

PubMed DOI Target Context # Activities
19237282 10.1016/j.bmcl.2008.12.050 C-C chemokine receptor type 2 8
- 10.1007/s00044-010-9501-4 C-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine