Compound Detail
CHEMBL601587
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COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Basic Information
| ChEMBL ID | CHEMBL601587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJGIWVGXMRUMNA-WBYCZGBQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
1.10
ALogP
12
HBA
4
HBD
162.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.11
EC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.13 | 7.025 | 74.3 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.01 | 5.01 | 9670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 74.3 | nM | 7.13 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 120.0 | nM | 6.92 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Human immunodeficiency virus 1 | IC50 | = | 770.0 | nM | 6.11 | Antiviral activity against HIV1 virions derived from HIV/VSG-G or HIV/HA virions... | 28613071 |
| MCF7 | IC50 | = | 2440.0 | nM | 5.61 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B and MTT a... | 22119124 |
| HCT-116 | IC50 | = | 9670.0 | nM | 5.01 | Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B and MTT... | 22119124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | HCT-116 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | MCF7 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | KB | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | DNA topoisomerase 2-alpha | 1 |
| 24937209 | 10.1021/np5002785 | HT-29 | 1 |
| 24937209 | 10.1021/np5002785 | ADMET | 1 |
| 28613071 | 10.1021/acs.jnatprod.7b00004 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine