Compound Detail
CHEMBL596852
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COc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL596852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAHNYHPLYYIAEP-UHFFFAOYSA-N |
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
6.38
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.75
EC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.75 | 6.4 | 176.5 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.75 | 6.75 | 179.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.49 | 5.2375 | 3210.0 | 4 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.39 | 5.39 | 4057.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.32 | 5.32 | 4756.8 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 5.17 | 5.17 | 6745.0 | 1 |
| Glucose transporter CHEMBL3431938 | IC50 | 5.17 | 5.17 | 6745.0 | 1 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 5.17 | 5.17 | 6745.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 9 |
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3301464 | Unchecked | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Cruzipain | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Rhodesain | 2 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine