Compound Detail
CHEMBL234263
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C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL234263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUQWRSJSWFVFSD-DLBZAZTESA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.0
MW (Da)
4.03
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 31.0 | 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 | 9.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 9.0 | % | Rattus norvegicus |
| T1/2 | 5.8 | hr | Canis lupus familiaris |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 13.0 | nM | 7.89 | 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 | 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