Compound Detail
CHEMBL90115
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Basic Information
| ChEMBL ID | CHEMBL90115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSGMMPYUQOQQOA-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
4.56
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
EC50 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.87 | 5.87 | 1350.0 | 1 |
| CEM-SS CHEMBL614548 | IC50 | 4.34 | 4.34 | 45200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 300.0 | nM | 6.52 | Compound was tested for Inhibition of HIV-1 RT activity | 8709096 |
| ADMET | EC50 | = | 1350.0 | nM | 5.87 | Effective concentration against 50% survival of HIV -1 infected cells relative t... | 8709096 |
| CEM-SS | IC50 | = | 45200.0 | nM | 4.34 | Cytotoxic concentration against 50% survival of uninfected untreated control CEM... | 8709096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709096 | 10.1021/jm950702c | Human immunodeficiency virus type 1 protease | 1 |
| 8709096 | 10.1021/jm950702c | CEM-SS | 1 |
| 8709096 | 10.1021/jm950702c | ADMET | 1 |
| 8709096 | 10.1021/jm950702c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine