Compound Detail
CHEMBL242020
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COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL242020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLDHFNNJFGENAK-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
3.09
ALogP
9
HBA
4
HBD
173.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial CHEMBL3444 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Lactate dehydrogenase CHEMBL6071 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Malate dehydrogenase CHEMBL6072 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| Malate dehydrogenase, cytoplasmic CHEMBL4048 | IC50 | 5.2 | 5.2 | 6310.0 | 1 |
| Malate dehydrogenase, cytoplasmic CHEMBL3560 | IC50 | 5.17 | 5.17 | 6780.0 | 1 |
| Malate dehydrogenase, mitochondrial CHEMBL5917 | IC50 | 5.07 | 5.07 | 8480.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial | IC50 | = | 390.0 | nM | 6.41 | Inhibition of pig heart mitochondrial MDH | 17636950 |
| Lactate dehydrogenase | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of Plasmodium falciparum LDH | 17636950 |
| Malate dehydrogenase | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of Plasmodium falciparum MDH | 17636950 |
| Malate dehydrogenase, cytoplasmic | IC50 | = | 6310.0 | nM | 5.2 | Inhibition of pig cytosolic MDH | 17636950 |
| Malate dehydrogenase, cytoplasmic | IC50 | = | 6780.0 | nM | 5.17 | Inhibition of human recombinant carboxy-terminal his-tagged MDH-1 (3 to 334) exp... | 23628333 |
| Malate dehydrogenase, mitochondrial | IC50 | = | 8480.0 | nM | 5.07 | Inhibition of human recombinant carboxy-terminal his-tagged MDH-2 (20 to 338) ex... | 23628333 |
| Unchecked | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of bovine heart LDH | 17636950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17636950 | 10.1021/jm070336k | Lactate dehydrogenase | 1 |
| 17636950 | 10.1021/jm070336k | Unchecked | 1 |
| 17636950 | 10.1021/jm070336k | Malate dehydrogenase | 1 |
| 17636950 | 10.1021/jm070336k | Malate dehydrogenase, mitochondrial | 1 |
| 17636950 | 10.1021/jm070336k | Malate dehydrogenase, cytoplasmic | 1 |
| 23628333 | 10.1016/j.bmcl.2013.04.001 | Malate dehydrogenase, mitochondrial | 1 |
| 23628333 | 10.1016/j.bmcl.2013.04.001 | Malate dehydrogenase, cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine