Compound Detail
CHEMBL304491
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(Cc2cccc(-c3cn[nH]c3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cn[nH]c2)c1
Basic Information
| ChEMBL ID | CHEMBL304491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USPVZNGEOQQYLK-RNATXAOGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
5.85
ALogP
5
HBA
4
HBD
121.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.21 | 9.21 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 75.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.62 | nM | 9.21 | Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent p... | 9622543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622543 | 10.1021/jm9704199 | MT2 | 2 |
| 9622543 | 10.1021/jm9704199 | Human immunodeficiency virus type 1 protease | 1 |
| 9622543 | 10.1021/jm9704199 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine