Compound Detail
CHEMBL4089041
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(CN3CCC[C@@H]3c3nc(C)cs3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4089041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQDHBBCDPXHHAP-BMPTZRATSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
5.85
ALogP
8
HBA
2
HBD
112.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.63 | 7.63 | 23.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 23.6 | nM | 7.63 | Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometr... | 28434781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28434781 | 10.1016/j.bmc.2017.04.005 | Unchecked | 1 |
| 28434781 | 10.1016/j.bmc.2017.04.005 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine