Compound Detail
CHEMBL337872
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S1(=O)N(Cc2cccc(CCO)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(CCO)c1
Basic Information
| ChEMBL ID | CHEMBL337872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOSLSXONLCDFQY-NWJWHWDBSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
2.94
ALogP
8
HBA
4
HBD
140.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.37
Kd 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.37 | 7.37 | 43.0 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 5.94 | 5.94 | 1140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 43.0 | nM | 7.37 | Inhibition constant against HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Ki | = | 43.0 | nM | 7.37 | Inhibitory activity against HIV-1 Protease expressed in Escherichia coli | 10514275 |
| Human immunodeficiency virus type 1 protease | Kd | = | 1140.0 | nM | 5.94 | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | 12459011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 4 |
| 10514275 | 10.1021/jm991054q | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine