Compound Detail
CHEMBL585591
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CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL585591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRPBHPUNSXWOFA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
7.85
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.97
IC50 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.97 | 5.97 | 1063.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.69 | 4.69 | 20480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1063.0 | nM | 5.97 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Unchecked | IC50 | = | 20480.0 | nM | 4.69 | Inhibition of DENV2 recombinant NS2B-NS3 protease expressed in Escherichia coli ... | 27092412 |
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 |
| 27092412 | 10.1016/j.ejmech.2016.04.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine