Compound Detail
CHEMBL431306
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL431306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMTOUOZOBVYCFQ-XPGKHFPBSA-N |
1
Targets
5
Activities
1
Assay Types
4
PK Parameters
13
Publications
1
Known Names
Molecular Properties
434.6
MW (Da)
3.49
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.72 | 8.696 | 1.9 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4300.0 | nM | Rattus norvegicus |
| Cmax | 9200.0 | nM | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| F | 48.0 | % | 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 | = | 1.9 | nM | 8.72 | Binding affinity to inhibit the purified wild-type HIV-1 Protease | 9003516 |
| Human immunodeficiency virus type 1 protease | Ki | = | 1.9 | nM | 8.72 | Inhibitory activity against HIV protease | 8667359 |
| Human immunodeficiency virus type 1 protease | Ki | = | 2.1 | nM | 8.68 | Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... | 9554878 |
| Human immunodeficiency virus type 1 protease | Ki | = | 2.1 | nM | 8.68 | Inhibitory activity against HIV-1 protease | 8784449 |
| Human immunodeficiency virus type 1 protease | Ki | = | 2.1 | nM | 8.68 | Inhibition of HIV-1 protease | 9925730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003516 | 10.1021/jm960586t | Human immunodeficiency virus | 6 |
| 9003516 | 10.1021/jm960586t | Human immunodeficiency virus type 1 protease | 2 |
| 8667359 | 10.1021/jm960083n | Human immunodeficiency virus type 1 protease | 2 |
| 8784449 | 10.1021/jm9602571 | ADMET | 2 |
| 9003516 | 10.1021/jm960586t | Unchecked | 1 |
| 8667359 | 10.1021/jm960083n | Human immunodeficiency virus 1 | 1 |
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus type 1 protease | 1 |
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus 1 | 1 |
| 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 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine