Compound Detail
CHEMBL1232930
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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]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL1232930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWMNYFXRFHGYGS-DDGGWZRMSA-N |
3
Targets
20
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
2.77
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 9.22
Ki 8 meas. best 9.3
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.22 | 8.5589 | 0.6 | 9 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.92 | 8.286 | 1.2 | 5 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.74 | 8.74 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus 1 | 18 |
| 23298236 | 10.1021/jm301519z | Human immunodeficiency virus type 1 protease | 5 |
| 23298236 | 10.1021/jm301519z | Unchecked | 5 |
| 23590295 | 10.1021/jm400231v | Human immunodeficiency virus type 1 protease | 4 |
| 23298236 | 10.1021/jm301519z | Protease | 1 |
| 23590295 | 10.1021/jm400231v | Protease | 1 |
| 23947685 | 10.1021/jm400768f | Protease | 1 |
| 23947685 | 10.1021/jm400768f | Human immunodeficiency virus 1 | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Human immunodeficiency virus type 1 protease | 1 |
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine