Compound Detail
CHEMBL5204083
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C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NCc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)cc2)cc1.N
Basic Information
| ChEMBL ID | CHEMBL5204083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBLNPPNIIAMDSB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5222708 |
| Active Moiety | CHEMBL5222708 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.94
ALogP
6
HBA
4
HBD
128.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| 2-Hydroxyacid oxidase 1 CHEMBL4295985 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| 2-Hydroxyacid oxidase 1 CHEMBL4229 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase B chain | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human recombinant LDHB using pyruvate as substrate preincubated fo... | 35500475 |
| L-lactate dehydrogenase A chain | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human recombinant LDHA using pyruvate as substrate preincubated fo... | 35500475 |
| 2-Hydroxyacid oxidase 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expresse... | 35500475 |
| 2-Hydroxyacid oxidase 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expresse... | 35500475 |
| Prostaglandin G/H synthase 2 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of human COX-2 using arachidonic acid as substrate measured every 60 ... | 35500475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35500475 | 10.1016/j.ejmech.2022.114396 | Unchecked | 6 |
| 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 | Prostaglandin G/H synthase 2 | 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