Compound Detail
CHEMBL534589
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COc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)C2C(=O)N(c4ccc(C)cc4)C(=O)C23)cc1
Basic Information
| ChEMBL ID | CHEMBL534589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTQBJPVFCOCBHF-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
7.20
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
EC50 3 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.83 | 6.4633 | 148.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 4.948 | 4000.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 148.0 | nM | 6.83 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 188.0 | nM | 6.73 | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 1485.0 | nM | 5.83 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Rickettsia prowazekii Methionine aminopeptidase 1 | 37031729 |
| Unchecked | IC50 | = | 14090.0 | nM | 4.85 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 14230.0 | nM | 4.85 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 14730.0 | nM | 4.83 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 15360.0 | nM | 4.81 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3301464 | Unchecked | 4 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| 37031729 | 10.1016/j.bmcl.2023.129281 | Unchecked | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine