Compound Detail
CHEMBL412810
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O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL412810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBKIEODZDWYACX-NWJWHWDBSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
5.93
ALogP
4
HBA
3
HBD
84.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.48 | 9.48 | 0.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 960.0 | nM | Rattus norvegicus |
| Cmax | 960.0 | nM | Rattus norvegicus |
| Cmax | 2700.0 | nM | 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 | = | 0.33 | nM | 9.48 | Inhibitory activity against HIV-1 protease | 8784449 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.33 | nM | 9.48 | Inhibition of HIV-1 protease | 9925730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 1 |
| 8784449 | 10.1021/jm9602571 | Canis familiaris | 1 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine