Compound Detail
CHEMBL2111747
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Basic Information
| ChEMBL ID | CHEMBL2111747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCJCJIKWNXQAAJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
5.82
ALogP
4
HBA
0
HBD
45.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.82
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2100000.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1.5 | nM | 8.82 | Concentration required to inhibit the entry of HIV-1 reporter virus [ADA] into U... | 11585437 |
| C-C chemokine receptor type 5 | Ki | = | 11.0 | nM | 7.96 | Inhibition of RANTES binding to C-C chemokine receptor type 5 | 11585437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585437 | 10.1021/jm015526o | C-C chemokine receptor type 5 | 1 |
| 11585437 | 10.1021/jm015526o | Human immunodeficiency virus 1 | 1 |
| 11585437 | 10.1021/jm015526o | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine