Compound Detail
CHEMBL390488
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COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(C#N)c4)cc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL390488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNFRKDPIXARSJH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
2.95
ALogP
9
HBA
4
HBD
188.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial CHEMBL3444 | IC50 | 5.23 | 5.23 | 5910.0 | 1 |
| Lactate dehydrogenase CHEMBL6071 | IC50 | 5.08 | 5.08 | 8250.0 | 1 |
| Malate dehydrogenase, cytoplasmic CHEMBL4048 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Malate dehydrogenase CHEMBL6072 | IC50 | 4.06 | 4.06 | 86900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial | IC50 | = | 5910.0 | nM | 5.23 | Inhibition of pig heart mitochondrial MDH | 17636950 |
| Lactate dehydrogenase | IC50 | = | 8250.0 | nM | 5.08 | Inhibition of Plasmodium falciparum LDH | 17636950 |
| Malate dehydrogenase, cytoplasmic | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of pig cytosolic MDH | 17636950 |
| Malate dehydrogenase | IC50 | = | 86900.0 | nM | 4.06 | Inhibition of Plasmodium falciparum MDH | 17636950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17636950 | 10.1021/jm070336k | Unchecked | 2 |
| 17636950 | 10.1021/jm070336k | Lactate dehydrogenase | 1 |
| 17636950 | 10.1021/jm070336k | Malate dehydrogenase | 1 |
| 17636950 | 10.1021/jm070336k | Malate dehydrogenase, mitochondrial | 1 |
| 17636950 | 10.1021/jm070336k | Malate dehydrogenase, cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine