Compound Detail
CHEMBL148575
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Basic Information
| ChEMBL ID | CHEMBL148575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LODLQHCKODXTAJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1180949 |
| Active Moiety | CHEMBL1180949 |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
310.6
MW (Da)
6.71
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.38
EC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.64 | 5.64 | 2290.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 420.0 | nM | 6.38 | In vitro activity against Plasmodium falciparum | 10669577 |
| A549 | IC50 | = | 530.0 | nM | 6.28 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19762125 |
| MCF7 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 19762125 |
| Jurkat | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay | 19762125 |
| CCRF-CEM | IC50 | = | 1350.0 | nM | 5.87 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay | 19762125 |
| HeLa | IC50 | = | 2290.0 | nM | 5.64 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19762125 |
| MDA-MB-231 | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 19762125 |
| ADMET | EC50 | = | 35000.0 | nM | 4.46 | Toxicity in human erythrocytes assessed as hemolysis after 1 hr | 19762125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33516911 | 10.1016/j.bmcl.2021.127809 | Staphylococcus aureus | 3 |
| 10669577 | 10.1021/jm9911027 | Plasmodium falciparum | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | Jurkat | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | CCRF-CEM | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | HeLa | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | MDA-MB-231 | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | MCF7 | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | A549 | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | Candida albicans | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | Acanthamoeba lugdunensis | 1 |
| 19762125 | 10.1016/j.ejmech.2009.08.011 | ADMET | 1 |
| 33516911 | 10.1016/j.bmcl.2021.127809 | Enterococcus faecalis | 1 |
| 33516911 | 10.1016/j.bmcl.2021.127809 | Pseudomonas aeruginosa | 1 |
| 33516911 | 10.1016/j.bmcl.2021.127809 | Escherichia coli | 1 |
| 33516911 | 10.1016/j.bmcl.2021.127809 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine