Compound Detail
CHEMBL459404
GRANDISIN Enter ChEMBL ID:
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COc1cc([C@@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL459404 |
| Name | GRANDISIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPINJJOPURFFNV-LPINMEDASA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
4.82
ALogP
7
HBA
0
HBD
64.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.43
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.43 | 4.985 | 3700.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 3700.0 | nM | 5.43 | Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes assessed a... | 28926763 |
| Trypanosoma cruzi | IC50 | = | 3700.0 | nM | 5.43 | Antitrypanosomal activity against Trypanosoma cruzi trypomastigote forms | 28152426 |
| Trypanosoma cruzi | EC50 | = | 28590.0 | nM | 4.54 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigotes exp... | 28926763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11421741 | 10.1021/np010037c | Plasmodium falciparum | 2 |
| 11421741 | 10.1021/np010037c | Unchecked | 2 |
| 28926763 | 10.1016/j.ejmech.2017.08.064 | Trypanosoma cruzi | 2 |
| 11421741 | 10.1021/np010037c | KB | 1 |
| 1812217 | 10.1021/np50078a033 | Artemia | 1 |
| 1812217 | 10.1021/np50078a033 | MCF7 | 1 |
| 1812217 | 10.1021/np50078a033 | A549 | 1 |
| 1812217 | 10.1021/np50078a033 | HT-29 | 1 |
| 28152426 | 10.1016/j.ejmech.2017.01.029 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine