Compound Detail
CHEMBL592582
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Basic Information
| ChEMBL ID | CHEMBL592582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHOYMJNCYLFZLQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
5.38
ALogP
5
HBA
2
HBD
59.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.8
IC50 2 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.8 | 6.8 | 159.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.78 | 4.78 | 16470.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.72 | 4.72 | 19170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 159.0 | nM | 6.8 | Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... | 28080063 |
| HepG2 | EC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 28080063 |
| HT-29 | IC50 | = | 16470.0 | nM | 4.78 | Anticancer activity against human HT-29 cells by MTT assay | 21306907 |
| DU-145 | IC50 | = | 19170.0 | nM | 4.72 | Anticancer activity against human DU145 cells by MTT assay | 21306907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 9 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | HT-29 | 3 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | SK-MEL-2 | 2 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | DU-145 | 2 |
| 20485428 | 10.1038/nature09099 | Toxoplasma gondii | 1 |
| 20485428 | 10.1038/nature09099 | Trypanosoma brucei | 1 |
| 20485428 | 10.1038/nature09099 | HepG2 | 1 |
| 20485428 | 10.1038/nature09099 | HEK293 | 1 |
| 20485428 | 10.1038/nature09099 | Raji | 1 |
| 20485428 | 10.1038/nature09099 | Leishmania major | 1 |
| 20485428 | 10.1038/nature09099 | BJ | 1 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | SK-OV-3 | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Plasmodium falciparum | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | HepG2 | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine