Compound Detail
CHEMBL171235
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COC(=O)c1ccc(CN2C(=O)N(Cc3ccc(C(=O)OC)cc3)[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL171235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHCPFNABVWBWET-WZJLIZBTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
654.7
MW (Da)
4.31
ALogP
9
HBA
2
HBD
135.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 8000.0 | nM | 5.1 | Inhibition concentration against HIV-1 protease | 9083477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083477 | 10.1021/jm960728j | Human immunodeficiency virus type 1 protease | 3 |
Data from ChEMBL 36 via Core Engine