Compound Detail
CHEMBL4091454
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CSC[C@@H]3c3nc(C)cs3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4091454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVAJWQQPGZMLAJ-WIHCDAFUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
723.0
MW (Da)
5.40
ALogP
9
HBA
2
HBD
129.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Ki 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.76 | nM | 9.12 | Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometr... | 28434781 |
| Human immunodeficiency virus 1 | IC50 | = | 32.0 | nM | 7.5 | 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