Compound Detail
CHEMBL150499
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CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC)S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL150499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROHJVYCCUXJCOE-CZYKHXBRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
1.51
ALogP
6
HBA
2
HBD
99.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 710.0 | nM | 6.15 | Inhibition constant against HIV-1 Protease | 12459011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine