Compound Detail
CHEMBL4207145
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CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4207145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIZKZMLJMFCQSW-WZBBYCBSSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
720.9
MW (Da)
4.89
ALogP
10
HBA
3
HBD
139.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.49
IC50 1 meas. best 10.64
Ki 1 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.92 | 10.92 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 10.64 | 10.64 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.49 | 8.9275 | 0.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.012 | nM | 10.92 | Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Roset... | 29763303 |
| Human immunodeficiency virus 1 | IC50 | = | 0.023 | nM | 10.64 | Antiviral activity against HIV-1 LAI infected in human MT2 cells | 29763303 |
| Human immunodeficiency virus 1 | EC50 | = | 0.32 | nM | 9.49 | Antiviral activity against APV resistant HIV1 harboring protease L10F/M46I/I50V/... | 29763303 |
| Human immunodeficiency virus 1 | EC50 | = | 1.5 | nM | 8.82 | Antiviral activity against ATV resistant HIV1 harboring protease L23I/E34Q/K43I/... | 29763303 |
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against wild type HIV1 NL4-3 infected in human MT4 cells asse... | 29763303 |
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against LPV resistant HIV1 harboring protease L10F/M46/I54V/V... | 29763303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29763303 | 10.1021/acs.jmedchem.8b00298 | Human immunodeficiency virus 1 | 8 |
| 29763303 | 10.1021/acs.jmedchem.8b00298 | Protease | 1 |
Data from ChEMBL 36 via Core Engine