Compound Detail
CHEMBL130078
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O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL130078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQFKCAMRRRAISM-FIRIVFDPSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.93
ALogP
5
HBA
3
HBD
87.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
Ki 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.15 | 10.15 | 0.1 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| MT4 CHEMBL388 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.07 | nM | 10.15 | Inhibitory activity against HIV-1 Protease | 8558507 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.07 | nM | 10.15 | Tested for inhibition of HIV protease | 15225729 |
| MT4 | EC50 | = | 10.0 | nM | 8.0 | In vitro effective concentration against MT-4 cell line | 8558507 |
| Human immunodeficiency virus type 1 protease | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against HIV protease | 15225729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225729 | 10.1016/j.bmcl.2004.05.036 | Human immunodeficiency virus type 1 protease | 2 |
| 8558507 | 10.1021/jm9507183 | Human immunodeficiency virus type 1 protease | 1 |
| 8558507 | 10.1021/jm9507183 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine