Compound Detail
CHEMBL2062160
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O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCOC1
Basic Information
| ChEMBL ID | CHEMBL2062160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJPLBXKJRGYRL-PKOCZGAHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.50
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 10.52 | 10.52 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.03 | nM | 10.52 | Inhibitory activity against HIV-1 protease was determined | 12723947 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.03 | nM | 10.52 | Inhibition of HIV-1 protease | 9258349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258349 | 10.1021/jm970195u | Human immunodeficiency virus type 1 protease | 2 |
| 12723947 | 10.1021/jm0204587 | Human immunodeficiency virus type 1 protease | 1 |
| 12723947 | 10.1021/jm0204587 | Human immunodeficiency virus 1 | 1 |
| 12723947 | 10.1021/jm0204587 | NON-PROTEIN TARGET | 1 |
| 9258349 | 10.1021/jm970195u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine