Compound Detail
CHEMBL583253
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Basic Information
| ChEMBL ID | CHEMBL583253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GICGMJBYHLLYIK-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
11
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.9
MW (Da)
4.50
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.34 | 7.38 | 0.5 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4700.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1500.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 874.37 | nM | Rattus norvegicus |
| Cmax | 2391.67 | nM | Rattus norvegicus |
| F | 32.7 | % | Rattus norvegicus |
| MRT | 9.2 | hr | Rattus norvegicus |
| MRT | 1.7 | hr | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Tmax | 8.0 | hr | Rattus norvegicus |
| Tmax | 0.03 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.46 | nM | 9.34 | Antiviral activity against HIV1 with reverse transcriptase Y181C mutation | 20050672 |
| Human immunodeficiency virus 1 | EC50 | = | 7.4 | nM | 8.13 | Antiviral activity against 100 TCID50 HIV1 infected in human TZM-b1 cells assess... | 20050672 |
| Human immunodeficiency virus 1 | EC50 | = | 7.4 | nM | 8.13 | Antiviral activity against HIV1 PNL4-3 | 20050672 |
| Human immunodeficiency virus 1 | EC50 | = | 43.9 | nM | 7.36 | Antiviral activity against HIV1 with reverse transcriptase G190A mutation | 20050672 |
| Human immunodeficiency virus 1 | EC50 | = | 103.5 | nM | 6.99 | Antiviral activity against HIV1 with reverse transcriptase G139I mutation | 20050672 |
| Human immunodeficiency virus 1 | EC50 | = | 316.0 | nM | 6.5 | Antiviral activity against HIV1 with reverse transcriptase K103N mutation | 20050672 |
| Human immunodeficiency virus 1 | EC50 | = | 6127.0 | nM | 5.21 | Antiviral activity against HIV1 with reverse transcriptase Y181L mutation | 20050672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20050672 | 10.1021/jm901653e | Mus musculus | 24 |
| 20050672 | 10.1021/jm901653e | Rattus norvegicus | 11 |
| 20050672 | 10.1021/jm901653e | Human immunodeficiency virus 1 | 7 |
| 20050672 | 10.1021/jm901653e | Unchecked | 1 |
| 20050672 | 10.1021/jm901653e | Vero | 1 |
Data from ChEMBL 36 via Core Engine