Compound Detail
CHEMBL234262
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C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL234262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXOZQRSGERTCJX-JKSUJKDBSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
3.61
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 25.0 | 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 | 0.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| F | - | % | Rattus norvegicus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| T1/2 | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Activity at CCL3 by chemotaxis assay | 17383873 |
| C-C chemokine receptor type 1 | IC50 | = | 38.0 | nM | 7.42 | 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