Compound Detail
CHEMBL5594789
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL5594789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMPRLLGEFLMBDW-ODGZPJQYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
718.3
MW (Da)
3.85
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.7
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of HIV-1 integrase | 38781921 |
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against HIV-1 HTLV-IIIB infected in human MT4 cells assessed ... | 38781921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38781921 | 10.1016/j.ejmech.2024.116364 | Human immunodeficiency virus type 1 integrase | 1 |
| 38781921 | 10.1016/j.ejmech.2024.116364 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine