Compound Detail
CHEMBL4076027
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NS(=O)(=O)c1ccc(Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4076027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDXUYQTYTRACEI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
4.75
ALogP
8
HBA
3
HBD
140.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.24 | 7.24 | 57.0 | 2 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| L-lactate dehydrogenase CHEMBL4105929 | IC50 | 5.14 | 4.92 | 7240.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.42 | 37800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| L-lactate dehydrogenase A chain | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| L-lactate dehydrogenase B chain | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... | 29120638 |
| L-lactate dehydrogenase | IC50 | = | 7240.0 | nM | 5.14 | Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... | 29120638 |
| L-lactate dehydrogenase | IC50 | = | 19900.0 | nM | 4.7 | Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... | 29120638 |
| Unchecked | IC50 | = | 37800.0 | nM | 4.42 | Inhibition of pig heart MDH using malic acid as substrate preincubated for 10 mi... | 29120638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase A chain | 2 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase | 2 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | ADMET | 2 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | Unchecked | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase B chain | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | A673 | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine