Compound Detail
CHEMBL1682994
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Basic Information
| ChEMBL ID | CHEMBL1682994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYNCUXHVLGCFAT-IBGZPJMESA-N |
2
Targets
3
Activities
1
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
324.5
MW (Da)
3.40
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.62 | 8.21 | 2.4 | 2 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.02 | 7.02 | 96.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2839.11 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2514.64 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 163.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1460.0 | nM | Rattus norvegicus |
| Cmax | 2060.0 | nM | Canis lupus familiaris |
| F | 87.0 | % | Rattus norvegicus |
| F | 45.0 | % | Canis lupus familiaris |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2.4 | nM | 8.62 | Antiviral activity against X4 tropic HIV1 NL4.3 infected in CD4 and CXCR4 expres... | 21295470 |
| Human immunodeficiency virus 1 | IC50 | = | 15.8 | nM | 7.8 | Antiviral activity against X4 tropic HIV1 NL4.3 infected in human PBMC assessed ... | 21295470 |
| C-X-C chemokine receptor type 4 | IC50 | = | 96.1 | nM | 7.02 | Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid sc... | 21295470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21295470 | 10.1016/j.bmcl.2011.01.021 | Rattus norvegicus | 6 |
| 21295470 | 10.1016/j.bmcl.2011.01.021 | Canis familiaris | 6 |
| 21295470 | 10.1016/j.bmcl.2011.01.021 | Human immunodeficiency virus 1 | 3 |
| 21295470 | 10.1016/j.bmcl.2011.01.021 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine