Compound Detail
CHEMBL5170581
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C#CCN(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1)Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N.N
Basic Information
| ChEMBL ID | CHEMBL5170581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBDGWQHTCISIHH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5221254 |
| Active Moiety | CHEMBL5221254 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
4.65
ALogP
7
HBA
4
HBD
144.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-Hydroxyacid oxidase 1 CHEMBL4295985 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| 2-Hydroxyacid oxidase 1 CHEMBL4229 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-Hydroxyacid oxidase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expresse... | 35500475 |
| L-lactate dehydrogenase A chain | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human recombinant LDHA using pyruvate as substrate preincubated fo... | 35500475 |
| 2-Hydroxyacid oxidase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expresse... | 35500475 |
| L-lactate dehydrogenase B chain | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant LDHB using pyruvate as substrate preincubated fo... | 35500475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35500475 | 10.1016/j.ejmech.2022.114396 | Unchecked | 5 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | Hepatocyte | 3 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | THP-1 | 3 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | 2-Hydroxyacid oxidase 1 | 2 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | L-lactate dehydrogenase A chain | 1 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | L-lactate dehydrogenase B chain | 1 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | HEK293 | 1 |
| 35500475 | 10.1016/j.ejmech.2022.114396 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine