Compound Detail
CHEMBL230933
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CC(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 | CHEMBL230933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWWUOZUJVUFGJV-KAXVLVORSA-N |
2
Targets
6
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
6.96
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.43
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.82 | 8.9 | 0.1 | 5 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 865.37 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 260.09 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 19.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 414.0 | nM | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 0.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of chemotaxis in human MCP1 monocytes | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 0.71 | nM | 9.15 | Inhibition of Ca2+ flux in human monocytes | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 3.1 | nM | 8.51 | Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 3.1 | nM | 8.51 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 3.09 | nM | 8.51 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 5.0 | nM | 8.3 | 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 | Rattus norvegicus | 9 |
| 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