Compound Detail
CHEMBL314298
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL314298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZRRVSCDIPHXHN-JIBQIMBESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
5.07
ALogP
8
HBA
6
HBD
175.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.8
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 10.8 | 10.8 | 0.0 | 1 |
| H9 CHEMBL614806 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 0.016 | nM | 10.8 | In vitro inhibitory activity against HIV-1 in MT-4 cells | 2213822 |
| H9 | IC50 | = | 0.02 | nM | 10.7 | In vitro inhibitory activity against HIV-1 in H9 cells | 2213822 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.22 | nM | 9.66 | Inhibitory activity against recombinant HIV-1 protease. | 2213822 |
| Human immunodeficiency virus 1 | EC50 | = | 110.0 | nM | 6.96 | In vitro for inhibition of cytopathic effect of HIV-1 3B in MT-4 lymphocytes. | 8426362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2213822 | 10.1021/jm00172a002 | H9 | 2 |
| 2213822 | 10.1021/jm00172a002 | MT4 | 2 |
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus type 1 protease | 1 |
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus 1 | 1 |
| 8426362 | 10.1021/jm00055a003 | MT4 | 1 |
| 8426362 | 10.1021/jm00055a003 | ADMET | 1 |
| 2213822 | 10.1021/jm00172a002 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine