Compound Detail
CHEMBL3683771
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CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)N(C)Cc2nc(C)oc2C)c1
Basic Information
| ChEMBL ID | CHEMBL3683771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKUCLDPJMBMPKV-QWOOXDRHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
705.9
MW (Da)
4.66
ALogP
9
HBA
3
HBD
154.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 5.0 | nM | 8.3 | Inhibition Assay: Without being bound by theory, it is suggested that the compou... | - |
| Unchecked | Ki | = | 5.08 | nM | 8.29 | Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometr... | 28434781 |
| Human immunodeficiency virus 1 | IC50 | = | 600.0 | nM | 6.22 | Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as redu... | 28434781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28434781 | 10.1016/j.bmc.2017.04.005 | Human immunodeficiency virus 1 | 1 |
| 28434781 | 10.1016/j.bmc.2017.04.005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine