Compound Detail
CHEMBL430166
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C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL430166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LODQAVBQKGQCJA-JKSUJKDBSA-N |
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.0
MW (Da)
3.37
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 51.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 19.0 | % | Macaca fascicularis |
| F | 40.0 | % | Rattus norvegicus |
| T1/2 | 21.0 | hr | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Macaca fascicularis |
| T1/2 | 4.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Activity at CCL3 by chemotaxis assay | 17383873 |
| C-C chemokine receptor type 1 | IC50 | = | 23.0 | nM | 7.64 | Binding Affinity at CCL3 | 17383873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17383873 | 10.1016/j.bmcl.2007.03.037 | Canis familiaris | 4 |
| 17383873 | 10.1016/j.bmcl.2007.03.037 | Cynomolgus monkey | 4 |
| 17383873 | 10.1016/j.bmcl.2007.03.037 | Rattus norvegicus | 4 |
| 17383873 | 10.1016/j.bmcl.2007.03.037 | Liver microsomes | 2 |
| 17383873 | 10.1016/j.bmcl.2007.03.037 | ADMET | 2 |
| 17383873 | 10.1016/j.bmcl.2007.03.037 | C-C chemokine receptor type 1 | 1 |
| 17383873 | 10.1016/j.bmcl.2007.03.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine