Compound Detail
CHEMBL4861379
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NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4861379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTXMYFXODHSEMB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
749.8
MW (Da)
5.80
ALogP
11
HBA
4
HBD
207.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4879426 | IC50 | 9.7 | 8.17 | 0.2 | 2 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 2-Hydroxyacid oxidase 1 CHEMBL4229 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 0.2 | nM | 9.7 | Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium p... | 34267881 |
| L-lactate dehydrogenase A chain | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium p... | 34267881 |
| 2-Hydroxyacid oxidase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) usin... | 34267881 |
| L-lactate dehydrogenase A chain | IC50 | = | 230.0 | nM | 6.64 | Inhibition of LDHA in wild type CD1 mouse primary hepatocyte assessed as inhibit... | 34267881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267881 | 10.1021/acsmedchemlett.1c00196 | L-lactate dehydrogenase A chain | 3 |
| 34267881 | 10.1021/acsmedchemlett.1c00196 | 2-Hydroxyacid oxidase 1 | 1 |
Data from ChEMBL 36 via Core Engine