Compound Detail
CHEMBL70140
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CC(C)C[C@@]1(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)N=C2)N=CC([C@@H](Cc2ccccc2)C(N)=O)=C1O
Basic Information
| ChEMBL ID | CHEMBL70140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYNLAFYXBJIZOH-SRGBXEJSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
720.9
MW (Da)
6.78
ALogP
8
HBA
5
HBD
166.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibitory concentration against HIV-1 protease | 8295206 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HIV-1 protease | 9258349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8295206 | 10.1021/jm00028a001 | Human immunodeficiency virus type 1 protease | 2 |
| 9258349 | 10.1021/jm970195u | Human immunodeficiency virus type 1 protease | 2 |
| 9258349 | 10.1021/jm970195u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine