Compound Detail
CHEMBL172850
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CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
Basic Information
| ChEMBL ID | CHEMBL172850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEIHIAKNVFDXRE-IUKTVIPNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
735.9
MW (Da)
4.67
ALogP
9
HBA
5
HBD
170.2
PSA (Ų)
0.10
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.4
Ki 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.33 | 9.33 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | EC50 | = | 0.4 | nM | 9.4 | Inhibitory concentration against HIV-IIIB strain in MT-4 cells | 12467624 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.47 | nM | 9.33 | Inhibitory activity against HIV-1 protease | 12467624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467624 | 10.1016/s0960-894x(02)00848-x | MT4 | 2 |
| 12467624 | 10.1016/s0960-894x(02)00848-x | Human immunodeficiency virus type 1 protease | 1 |
| 12467624 | 10.1016/s0960-894x(02)00848-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine