Compound Detail
CHEMBL4864519
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NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4864519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HESBKZYQLSNUJF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
655.7
MW (Da)
3.99
ALogP
11
HBA
4
HBD
207.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4879426 | IC50 | 9.15 | 8.01 | 0.7 | 2 |
| 2-Hydroxyacid oxidase 1 CHEMBL4229 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| 2-Hydroxyacid oxidase 1 CHEMBL4295985 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium p... | 34267881 |
| L-lactate dehydrogenase A chain | IC50 | = | 0.7 | nM | 9.15 | Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium p... | 34267881 |
| 2-Hydroxyacid oxidase 1 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) usin... | 34267881 |
| 2-Hydroxyacid oxidase 1 | IC50 | = | 7.7 | nM | 8.11 | Inhibition of recombinant mouse GOX expressed in Escherichia coli C41 (DE3) usin... | 34267881 |
| Unchecked | IC50 | = | 88.0 | nM | 7.06 | Inhibition of GOX/LDHA in Ag xt knockdown PH1 mouse primary hepatocyte assessed ... | 34267881 |
| L-lactate dehydrogenase A chain | IC50 | = | 136.0 | nM | 6.87 | 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 | 2 |
| 34267881 | 10.1021/acsmedchemlett.1c00196 | Unchecked | 2 |
| 34267881 | 10.1021/acsmedchemlett.1c00196 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine