Compound Detail
CHEMBL586825
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C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1cccs1)c1ccnc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL586825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XERZUJXLGBDHHI-RQDMQHKKSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.6
MW (Da)
5.02
ALogP
5
HBA
0
HBD
42.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.01 | 7.4125 | 9.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 9.8 | nM | 8.01 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 46.6 | nM | 7.33 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 62.2 | nM | 7.21 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 78.7 | nM | 7.1 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 2 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine