Compound Detail
CHEMBL4982236
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CCOc1cccc(-c2ccc3nc(-c4cccc(OC)c4)c(CCC(=O)NCCN4CCCC4)n3c2)c1
Basic Information
| ChEMBL ID | CHEMBL4982236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQEFCIATUTUSSM-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.22
ALogP
6
HBA
1
HBD
68.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.26 | 6.276 | 54.8 | 5 |
| HepG2 CHEMBL395 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 54.8 | nM | 7.26 | Re-testing in dose-response curve in 3D7 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 282.0 | nM | 6.55 | Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 309.0 | nM | 6.51 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 1200.0 | nM | 5.92 | Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 7240.0 | nM | 5.14 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h | - |
| HepG2 | IC50 | = | 15900.0 | nM | 4.8 | Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 9 |
| - | 10.6019/CHEMBL4888484 | HepG2 | 2 |
Data from ChEMBL 36 via Core Engine