Compound Detail
CHEMBL490322
USAMBARENSINE Enter ChEMBL ID:
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C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12
Basic Information
| ChEMBL ID | CHEMBL490322 |
| Name | USAMBARENSINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUMZOPMHFVDIMF-NLLHOBBWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
6.31
ALogP
2
HBA
2
HBD
47.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.23 | 5.9167 | 594.0 | 3 |
| ADMET CHEMBL612558 | IC50 | 5.33 | 5.33 | 4620.0 | 1 |
| KB CHEMBL398 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 594.0 | nM | 6.23 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... | 12398531 |
| Plasmodium falciparum | IC50 | = | 1520.0 | nM | 5.82 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... | 12398531 |
| Plasmodium falciparum | IC50 | = | 2000.0 | nM | 5.7 | Antimicrobial activity against Plasmodium falciparum | 20185316 |
| ADMET | IC50 | = | 4620.0 | nM | 5.33 | Cytotoxicity against human WI38 cells by WST1 assay | 11170658 |
| KB | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human KB cells by WST1 assay | 11170658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12398531 | 10.1021/np020070e | Plasmodium falciparum | 5 |
| 11170658 | 10.1021/np000285t | Unchecked | 4 |
| 10217724 | 10.1021/np980375m | Plasmodium falciparum | 2 |
| 11170658 | 10.1021/np000285t | KB | 1 |
| 11170658 | 10.1021/np000285t | ADMET | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine