Compound Detail
CHEMBL231039
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CC(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
Basic Information
| ChEMBL ID | CHEMBL231039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGECIXLOAVQTKQ-DUBVAAOESA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
7.35
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.49 | 8.682 | 0.3 | 5 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of chemotaxis in human MCP1 monocytes | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 2.04 | nM | 8.69 | Inhibition of Ca2+ flux in human monocytes | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 3.9 | nM | 8.41 | Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 3.9 | nM | 8.41 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 3.89 | nM | 8.41 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 7.5 | nM | 8.12 | 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 | 4 |
| 18258426 | 10.1016/j.bmcl.2008.01.023 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine