Compound Detail
CHEMBL5083145
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CCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
Basic Information
| ChEMBL ID | CHEMBL5083145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBWWXSMTNSJPCL-OWQUTOFXSA-N |
| Parent Compound | CHEMBL5095709 |
| Active Moiety | CHEMBL5095709 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
6.44
ALogP
3
HBA
3
HBD
73.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.05 | 7.955 | 9.0 | 4 |
| HepG2 CHEMBL395 | IC50 | 5.0 | 5.0 | 9927.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 9.0 | nM | 8.05 | Antiplasmodial activity against asexual stage of chloroquine-sensitive Plasmodiu... | 34111350 |
| Plasmodium falciparum | IC50 | = | 11.0 | nM | 7.96 | Antiplasmodial activity against asexual blood stage of multidrug-resistant Plasm... | 34111350 |
| Plasmodium falciparum | IC50 | = | 12.0 | nM | 7.92 | Antiplasmodial activity against asexual blood stage of multidrug-resistant Plasm... | 34111350 |
| Plasmodium falciparum | IC50 | = | 13.0 | nM | 7.89 | Antiplasmodial activity against asexual blood stage of multidrug-resistant Plasm... | 34111350 |
| HepG2 | IC50 | = | 9927.0 | nM | 5.0 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... | 34111350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34111350 | 10.1021/acs.jmedchem.1c00748 | Plasmodium falciparum | 4 |
| 34111350 | 10.1021/acs.jmedchem.1c00748 | ADMET | 3 |
| 34111350 | 10.1021/acs.jmedchem.1c00748 | Plasmodium yoelii | 2 |
| 34111350 | 10.1021/acs.jmedchem.1c00748 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine