Compound Detail
CHEMBL3605646
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CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3605646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGTBWSHAZPXYLQ-RXQXDSFGSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
2.39
ALogP
9
HBA
3
HBD
135.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.82
IC50 1 meas. best 7.66
Ki 1 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.57 | 10.57 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.82 | 7.29 | 15.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.027 | nM | 10.57 | Inhibition of HIV1 protease | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 15.0 | nM | 7.82 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells by XTT assay | 26306007 |
| Human immunodeficiency virus 1 | IC50 | = | 22.0 | nM | 7.66 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 39.0 | nM | 7.41 | Antiviral activity against darunavir-resistant HIV1 P10 infected in human MT4 ce... | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 230.0 | nM | 6.64 | Antiviral activity against darunavir-resistant HIV1 P51 infected in human MT4 ce... | 26306007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Human immunodeficiency virus 1 | 8 |
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Protease | 1 |
Data from ChEMBL 36 via Core Engine