Compound Detail
CHEMBL400698
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O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL400698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVJJDCWBAXTWLW-QJXXMTQOSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
6.75
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 7.1 | 7.06 | 79.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | Ki | = | 79.0 | nM | 7.1 | Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B e... | 11514164 |
| C-C chemokine receptor type 2 | Ki | = | 79.43 | nM | 7.1 | Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B e... | 11514164 |
| C-C chemokine receptor type 2 | Ki | = | 79.0 | nM | 7.1 | Antagonist activity at human CCR2 receptor | 18226895 |
| C-C chemokine receptor type 2 | Ki | = | 79.43 | nM | 7.1 | Antagonist activity at human CCR2 receptor | 18226895 |
| C-C chemokine receptor type 2 | Ki | = | 126.0 | nM | 6.9 | Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B e... | 11514164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11514164 | 10.1016/s0960-894x(01)00397-3 | C-C chemokine receptor type 2 | 4 |
| 18226895 | 10.1016/j.bmcl.2007.12.072 | C-C chemokine receptor type 2 | 2 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 1A | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 1B | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 1E | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 1F | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 2A | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 2B | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 2C | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 6 | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | 5-hydroxytryptamine receptor 7 | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | D(2) dopamine receptor | 1 |
| 11514164 | 10.1016/s0960-894x(01)00397-3 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine