Compound Detail
CHEMBL520569
DIHYDROUSAMBARENSINE Enter ChEMBL ID:
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C/C=C1\CN2CCC3c4ccccc4NC3[C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccccc21
Basic Information
| ChEMBL ID | CHEMBL520569 |
| Name | DIHYDROUSAMBARENSINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBQRORTXNDQJOM-AGDKNOKHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
5.52
ALogP
3
HBA
2
HBD
43.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.5 | 6.785 | 32.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 32.0 | nM | 7.5 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... | 12398531 |
| Plasmodium falciparum | IC50 | = | 857.0 | nM | 6.07 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... | 12398531 |
| HCT-116 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HCT116 cells after 72 hrs by WST1 assay | 12398531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12398531 | 10.1021/np020070e | Plasmodium falciparum | 5 |
| 12398531 | 10.1021/np020070e | Unchecked | 3 |
| 12398531 | 10.1021/np020070e | HCT-116 | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine