Compound Detail
CHEMBL581889
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Basic Information
| ChEMBL ID | CHEMBL581889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PECHKPCPPOFUDW-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
368.8
MW (Da)
3.55
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
EC50 2 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.85 | 7.28 | 14.0 | 3 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.56 | 7.375 | 27.3 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 14.0 | nM | 7.85 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by fi... | 20547797 |
| Plasmodium falciparum | EC50 | = | 27.27 | nM | 7.56 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 64.9 | nM | 7.19 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | IC50 | = | 72.0 | nM | 7.14 | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum TM90C2... | 20547797 |
| Plasmodium falciparum | IC50 | = | 140.0 | nM | 6.85 | Antiplasmodial activity against Plasmodium falciparum 3D7 by SYBR Green 1-based ... | 20547797 |
| HepG2 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity activity against human HepG2 cells after 24 hrs | 20547797 |
| ADMET | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity activity against human HAEC cells after 24 hrs | 20547797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20547797 | 10.1128/aac.00431-10 | Plasmodium falciparum | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 20547797 | 10.1128/aac.00431-10 | ADMET | 1 |
| 20547797 | 10.1128/aac.00431-10 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine