Compound Detail
CHEMBL4069796
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NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4069796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHZARDTVDRKTHM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
3.21
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.02 | 7.02 | 95.0 | 2 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
| L-lactate dehydrogenase CHEMBL4105929 | IC50 | 4.51 | 4.51 | 30800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 95.0 | nM | 7.02 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| L-lactate dehydrogenase A chain | IC50 | = | 95.0 | nM | 7.02 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| L-lactate dehydrogenase B chain | IC50 | = | 129.0 | nM | 6.89 | Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... | 29120638 |
| L-lactate dehydrogenase | IC50 | = | 30800.0 | nM | 4.51 | Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... | 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