Compound Detail
CHEMBL49870
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O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL49870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GURZXAWQZSNWCW-FIRIVFDPSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.51
ALogP
3
HBA
1
HBD
47.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
EC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.7 | 8.7 | 2.0 | 2 |
| MT4 CHEMBL388 | EC50 | 5.54 | 5.54 | 2860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.0 | nM | 8.7 | Inhibitory activity against HIV-1 Protease | 8558507 |
| Human immunodeficiency virus type 1 protease | Ki | = | 2.0 | nM | 8.7 | Binding affinity against HIV protease | 9171880 |
| MT4 | EC50 | = | 2860.0 | nM | 5.54 | In vitro effective concentration against MT-4 cell line | 8558507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558507 | 10.1021/jm9507183 | Human immunodeficiency virus type 1 protease | 1 |
| 8558507 | 10.1021/jm9507183 | MT4 | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine