Compound Detail
CHEMBL372618
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=C(CCc1ccccc1)NNC(=O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL372618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBUNQXVGLNKGEB-HWROJPHKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
807.9
MW (Da)
2.92
ALogP
12
HBA
6
HBD
203.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 6.0 | nM | 8.22 | Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using ... | 16162010 |
| Plasmepsin II | Ki | = | 11.0 | nM | 7.96 | Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3... | 16162010 |
| Cathepsin D | Ki | = | 800.0 | nM | 6.1 | Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incub... | 16162010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16162010 | 10.1021/jm050463l | Plasmepsin I | 1 |
| 16162010 | 10.1021/jm050463l | Plasmepsin II | 1 |
| 16162010 | 10.1021/jm050463l | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine