Compound Detail
CHEMBL130426
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COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC
Basic Information
| ChEMBL ID | CHEMBL130426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPGMBBOOHWIFIQ-JFDQHVTASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
750.9
MW (Da)
4.19
ALogP
10
HBA
2
HBD
136.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.27 | 6.27 | 540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 540.0 | nM | 6.27 | Inhibition constant against HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Ki | = | 540.0 | nM | 6.27 | Inhibitory activity against HIV-1 Protease expressed in Escherichia coli | 10514275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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