Compound Detail
CHEMBL1289316
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CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1289316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZEOSVPWMSEFPW-UTWBDPIXSA-N |
5
Targets
7
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
3.20
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.42 | 8.355 | 3.8 | 2 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 8.11 | 8.065 | 7.8 | 2 |
| C-C chemokine receptor type 2 CHEMBL1293204 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| CCR2 protein CHEMBL1293205 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1538.73 | ng.hr.mL-1 | Mus musculus |
| AUC | 2245.71 | ng.hr.mL-1 | Mus musculus |
| CL | 85.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1886.0 | nM | Mus musculus |
| Cmax | 961.0 | nM | Mus musculus |
| F | 47.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 3.8 | nM | 8.42 | Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemota... | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 5.1 | nM | 8.29 | Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 7.8 | nM | 8.11 | Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemota... | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 9.5 | nM | 8.02 | Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of rat CCR2 | 21036044 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG | 21036044 |
| CCR2 protein | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of cynomolgus CCR2 | 21036044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21036044 | 10.1016/j.bmcl.2010.10.020 | Mus musculus | 8 |
| 21036044 | 10.1016/j.bmcl.2010.10.020 | C-C chemokine receptor type 2 | 5 |
| 21036044 | 10.1016/j.bmcl.2010.10.020 | Serum | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 21036044 | 10.1016/j.bmcl.2010.10.020 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21036044 | 10.1016/j.bmcl.2010.10.020 | CCR2 protein | 1 |
| 21036044 | 10.1016/j.bmcl.2010.10.020 | C-C chemokine receptor type 1 | 1 |
| 21036044 | 10.1016/j.bmcl.2010.10.020 | C-C chemokine receptor type 5 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine