Compound Detail
CHEMBL600305
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COc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1
Basic Information
| ChEMBL ID | CHEMBL600305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMGRDSCIXPOFON-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
657.8
MW (Da)
7.70
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.75
IC50 4 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.75 | 6.19 | 179.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 4.8525 | 8460.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 179.0 | nM | 6.75 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 224.0 | nM | 6.65 | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 1795.0 | nM | 5.75 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 2464.0 | nM | 5.61 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Unchecked | IC50 | = | 8460.0 | nM | 5.07 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 15450.0 | nM | 4.81 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 16920.0 | nM | 4.77 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 17490.0 | nM | 4.76 | 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/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 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 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine