Compound Detail
CHEMBL584015
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COc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL584015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPSRHRCHOHZXED-UHFFFAOYSA-N |
11
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
5.56
ALogP
6
HBA
2
HBD
76.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 6.77
EC50 2 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.77 | 5.9675 | 170.0 | 4 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.07 | 6.07 | 846.5 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.99 | 5.99 | 1021.7 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.95 | 5.935 | 1121.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.8 | 5.645 | 1598.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.78 | 5.78 | 1651.9 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.38 | 5.38 | 4148.6 | 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 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.08 | 5.08 | 8230.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.99 | 4.99 | 10293.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
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/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/CHEMBL3301555 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine