Compound Detail
CHEMBL573747
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Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL573747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUMGQIGLELBRJO-LLZJGCNPSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
2.95
ALogP
7
HBA
4
HBD
134.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.88 | 6.335 | 132.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 132.0 | nM | 6.88 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 280.0 | nM | 6.55 | Antiviral activity against HIV1 pNL4-3 infected in human MT4 cells assessed as i... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 601.0 | nM | 6.22 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 2030.0 | nM | 5.69 | Antiviral activity against indinavir-resistant HIV1 harboring L10R/M46I/L63P/V82... | 19954246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954246 | 10.1021/jm9005115 | Human immunodeficiency virus 1 | 6 |
| 19954246 | 10.1021/jm9005115 | Protease | 1 |
| 19954246 | 10.1021/jm9005115 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine