Compound Detail
CHEMBL4742369
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Cc1ccc(-c2c(C)nc(NC(=O)NC3CCCCC3)c(C)c2C(OC(C)(C)C)C(=O)O)cc1C
Basic Information
| ChEMBL ID | CHEMBL4742369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXYRQLOBPWCJEL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
6.38
ALogP
4
HBA
3
HBD
100.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 127.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.2 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6.6 | nM | 8.18 | Antiviral activity against wild type HIV-1 infected in human MT4 cells by MTT as... | 33316407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33316407 | 10.1016/j.bmcl.2020.127742 | ADMET | 6 |
| 33316407 | 10.1016/j.bmcl.2020.127742 | Human immunodeficiency virus 1 | 2 |
| 33316407 | 10.1016/j.bmcl.2020.127742 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine