Compound Detail
CHEMBL367384
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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL367384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOHMQWQGAJAUGT-JQFCFGFHSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
2.43
ALogP
8
HBA
6
HBD
157.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.0
Ki 3 meas. best 9.22
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Protease CHEMBL2366517 | Kd | 9.0 | 8.6 | 1.0 | 3 |
| Plasmepsin I CHEMBL4687 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.6 | nM | 9.22 | Inhibition of HIV1 protease | 19926360 |
| Protease | Kd | = | 1.0 | nM | 9.0 | Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int... | 22743085 |
| Protease | Kd | = | 1.14 | nM | 8.94 | Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int... | 22743085 |
| Protease | Kd | = | 13.9 | nM | 7.86 | Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int... | 22743085 |
| Plasmepsin I | Ki | = | 25.0 | nM | 7.6 | Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falcipar... | 14695825 |
| Plasmepsin II | Ki | = | 85.0 | nM | 7.07 | Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa... | 14695825 |
| Human immunodeficiency virus 1 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HIV1 | 19926360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22743085 | 10.1016/j.bmc.2012.05.070 | Protease | 3 |
| 9748353 | 10.1021/jm970777b | Human immunodeficiency virus type 1 protease | 2 |
| 14695825 | 10.1021/jm030933g | Plasmepsin I | 1 |
| 14695825 | 10.1021/jm030933g | Plasmepsin II | 1 |
| 14695825 | 10.1021/jm030933g | Cathepsin D | 1 |
| 14695825 | 10.1021/jm030933g | Plasmodium falciparum | 1 |
| 19926360 | 10.1016/j.ejmech.2009.09.038 | Protease | 1 |
| 19926360 | 10.1016/j.ejmech.2009.09.038 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine