Compound Detail
CHEMBL3108887
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COc1cc(NC(C)CCCNC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL3108887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZIBYXJSDOVTQH-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
6.11
ALogP
8
HBA
2
HBD
83.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.68 | 7.67 | 21.0 | 3 |
| Plasmodium berghei CHEMBL612653 | IC50 | 6.48 | 6.48 | 330.0 | 3 |
| Huh-7 CHEMBL614039 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 21.0 | nM | 7.68 | Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... | 25593097 |
| Plasmodium falciparum | IC50 | = | 21.6 | nM | 7.67 | Antimalarial activity against chloroquine-resistant erythrocyte stage of Plasmod... | 24900781 |
| Plasmodium falciparum | IC50 | = | 22.0 | nM | 7.66 | Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... | 25913864 |
| Plasmodium berghei | IC50 | = | 330.0 | nM | 6.48 | Antimalarial activity against liver stage of Plasmodium berghei infected in huma... | 24900781 |
| Plasmodium berghei | IC50 | = | 330.0 | nM | 6.48 | Antimalarial activity against liver stage of Plasmodium berghei | 25913864 |
| Plasmodium berghei | IC50 | = | 330.0 | nM | 6.48 | Antimalarial activity against Plasmodium berghei infected in human HuH7 cells as... | 25593097 |
| Huh-7 | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human HuH7 cells assessed as cell viability by Alamar Blue ... | 24900781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900781 | 10.1021/ml4002985 | Plasmodium berghei | 3 |
| 24900781 | 10.1021/ml4002985 | Huh-7 | 1 |
| 24900781 | 10.1021/ml4002985 | Plasmodium falciparum | 1 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 1 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium berghei | 1 |
| 25593097 | 10.1016/j.bmc.2014.12.018 | Plasmodium falciparum | 1 |
| 25593097 | 10.1016/j.bmc.2014.12.018 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine