Compound Detail
CHEMBL120225
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CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
Basic Information
| ChEMBL ID | CHEMBL120225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNEZCXJJIUHKKH-ZFOVLNDVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
6.42
ALogP
7
HBA
4
HBD
146.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 4.0 | nM | 8.4 | Ability to inhibit HIV protease purified and refolded from Escherichia coli incl... | 7658450 |
| Human immunodeficiency virus type 1 protease | Ki | = | 4.0 | nM | 8.4 | Binding affinity to HIV-1 protease assessed as inhibition constant | 27484512 |
| Human immunodeficiency virus 1 | IC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against HIV-1 IIIB infected in human MT4 cells | 27484512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658450 | 10.1021/jm00018a023 | Human immunodeficiency virus type 1 protease | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus type 1 protease | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | MT4 | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine