Compound Detail
CHEMBL4079457
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NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(CO)cs3)c2C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4079457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIGUZOLIUFVIHB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
3.75
ALogP
7
HBA
2
HBD
111.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.54 | 4.54 | 29000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| Unchecked | IC50 | = | 29000.0 | nM | 4.54 | Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... | - |
| Unchecked | IC50 | = | 29000.0 | nM | 4.54 | Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase A chain | 1 |
Data from ChEMBL 36 via Core Engine