Compound Detail
CHEMBL230616
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C[C@H]1CN([C@@H]2CC[C@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL230616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGXIAUQCPAQVBR-VKYMOPELSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
6.82
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.44
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.7 | 7.7 | 19.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 20.0 | nM | 7.7 | Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 19.95 | nM | 7.7 | Antagonist activity at human CCR2b receptor | 18258426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17482462 | 10.1016/j.bmcl.2007.04.053 | C-C chemokine receptor type 2 | 2 |
| 18258426 | 10.1016/j.bmcl.2008.01.023 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine