Compound Detail
CHEMBL325038
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O=C(NC1c2ccccc2C[C@H]1O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL325038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQKBYZPVKVXMJL-DHYGOEDPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
3.76
ALogP
6
HBA
6
HBD
139.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.1 | nM | 8.96 | Inhibitory activity against HIV-1 protease (Escherichia coli) | 11585446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585446 | 10.1021/jm0011171 | MT4 | 2 |
| 11585446 | 10.1021/jm0011171 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine