Compound Detail
CHEMBL431241
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O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL431241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHRYDJWKKUNWJY-NFSPSGFISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
724.7
MW (Da)
2.98
ALogP
8
HBA
6
HBD
157.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 3.29 | nM | 8.48 | Inhibitory concentration against HIV-1 protease | 11543677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543677 | 10.1021/jm001134q | Human immunodeficiency virus type 1 protease | 6 |
Data from ChEMBL 36 via Core Engine