Compound Detail
CHEMBL130998
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O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL130998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAGHBXQSDLNCES-ZRTHHSRSSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
3.87
ALogP
6
HBA
2
HBD
99.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.72
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.72 | 7.688 | 19.0 | 5 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 19.1 | nM | 7.72 | Inhibition constant against HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Ki | = | 19.1 | nM | 7.72 | Binding affinity against HIV-1 protease | 9083477 |
| Human immunodeficiency virus type 1 protease | Ki | = | 19.0 | nM | 7.72 | Inhibitory activity against HIV-1 Protease expressed in Escherichia coli | 10514275 |
| Human immunodeficiency virus type 1 protease | Ki | = | 23.0 | nM | 7.64 | Inhibition of recombinant HIV-1 protease measured by fluorometric assay | 11170625 |
| Human immunodeficiency virus type 1 protease | Ki | = | 22.91 | nM | 7.64 | Inhibition of HIV-1 protease by fluorometric assay | 11170625 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 200.0 | nM | 6.7 | 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 |
| 11170625 | 10.1021/jm001024j | Human immunodeficiency virus type 1 protease | 2 |
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 1 |
| 10514275 | 10.1021/jm991054q | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine