Compound Detail
CHEMBL93851
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CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL93851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCGZEKDZDMYASL-BHBYDHKZSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.1
MW (Da)
6.32
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 18.0 | % | Rattus norvegicus |
| F | 34.0 | % | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... | 11591514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591514 | 10.1016/s0960-894x(01)00545-5 | Rattus norvegicus | 4 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | Canis familiaris | 4 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | C-C chemokine receptor type 5 | 1 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | HeLa | 1 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine