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Compound Detail

CHEMBL231142

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C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL231142
Phase Preclinical
Structure Type MOL
InChI Key CDCVHCPYWPPPPI-CXHPBZKSSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
7.50
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38F4N2O
MW 554.67
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.04

Activity Summary

IC50 7 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 8.2 7.3025 6.3 4
C-C chemokine receptor type 2
CHEMBL5412
 IC50 7.55 6.8767 28.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 6.3 nM 8.2 Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells 17482462
C-C chemokine receptor type 2 IC50 = 28.0 nM 7.55 Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells 17482462
C-C chemokine receptor type 2 IC50 = 32.0 nM 7.5 Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells 17482462
C-C chemokine receptor type 2 IC50 = 135.0 nM 6.87 Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells 17482462
C-C chemokine receptor type 2 IC50 = 147.0 nM 6.83 Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells 17482462
C-C chemokine receptor type 2 IC50 = 229.0 nM 6.64 Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells 17482462
C-C chemokine receptor type 2 IC50 = 559.0 nM 6.25 Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells 17482462

Literature References

PubMed DOI Target Context # Activities
17482462 10.1016/j.bmcl.2007.04.053 C-C chemokine receptor type 2 8

Data from ChEMBL 36 via Core Engine