Compound Detail
CHEMBL334180
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CS(=O)(=O)O.Nc1cccc(N2C(=O)N(c3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL334180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USFRYMCBRCGIEM-LEWDNEASSA-N |
| Parent Compound | CHEMBL1184137 |
| Active Moiety | CHEMBL1184137 |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.24
ALogP
5
HBA
4
HBD
116.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.55 | 9.55 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2250.0 | nM | Rattus norvegicus |
| Cmax | 11200.0 | nM | Canis lupus familiaris |
| F | 71.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.28 | nM | 9.55 | Inhibitory activity against HIV-1 protease | 8784449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8784449 | 10.1021/jm9602571 | ADMET | 2 |
| 8784449 | 10.1021/jm9602571 | Human immunodeficiency virus type 1 protease | 1 |
| 8784449 | 10.1021/jm9602571 | Human immunodeficiency virus 1 | 1 |
| 8784449 | 10.1021/jm9602571 | Rattus norvegicus | 1 |
| 8784449 | 10.1021/jm9602571 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine