Compound Detail
CHEMBL533658
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Basic Information
| ChEMBL ID | CHEMBL533658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVLNIGYBEQQXBP-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
4.59
ALogP
6
HBA
2
HBD
72.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.04
EC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.91 | 6.91 | 124.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.04 | 5.475 | 902.0 | 2 |
| HepG2 CHEMBL395 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7250.0 | 2 |
| DU-145 CHEMBL613508 | IC50 | 4.61 | 4.535 | 24530.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 124.0 | nM | 6.91 | Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... | 28080063 |
| HT-29 | IC50 | = | 902.0 | nM | 6.04 | Anticancer activity against human HT-29 cells by MTT assay | 21306907 |
| HepG2 | EC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 28080063 |
| MCF7 | IC50 | = | 7250.0 | nM | 5.14 | Anticancer activity against human MCF7 cells by MTT assay | 21306907 |
| MCF7 | IC50 | = | 7250.0 | nM | 5.14 | Cytotoxicity against human MCF7 cells after 2 days by MTT assay | 21353544 |
| HT-29 | IC50 | = | 12190.0 | nM | 4.91 | Cytotoxicity against human HT-29 cells after 2 days by MTT assay | 21353544 |
| DU-145 | IC50 | = | 24530.0 | nM | 4.61 | Anticancer activity against human DU145 cells by MTT assay | 21306907 |
| DU-145 | IC50 | = | 35010.0 | nM | 4.46 | Cytotoxicity against human DU145 cells after 2 days by MTT assay | 21353544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | DU-145 | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | HT-29 | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | HCT-116 | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | NON-PROTEIN TARGET | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | MCF7 | 2 |
| 30258545 | 10.1021/acsmedchemlett.8b00296 | Son of sevenless homolog 1 | 2 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | SK-OV-3 | 1 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | MCF7 | 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