Compound Detail
CHEMBL3605635
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](NC(C)C)[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL3605635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFXPGQLWBAPWQQ-YKDYVCSNSA-N |
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
2.78
ALogP
9
HBA
3
HBD
135.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.0
IC50 1 meas. best 9.47
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.0 | 7.72 | 1.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 0.34 | nM | 9.47 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells by XTT assay | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against darunavir-resistant HIV1 P10 infected in human MT4 ce... | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 24.0 | nM | 7.62 | Antiviral activity against darunavir-resistant HIV1 P20 infected in human MT4 ce... | 26306007 |
| Human immunodeficiency virus 1 | EC50 | = | 260.0 | nM | 6.58 | 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