Compound Detail
CHEMBL4864038
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NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4864038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJZBAUSYJWRPCU-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
5.82
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 550.0 | 2 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 5.97 | 5.345 | 1060.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... | - |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... | - |
| L-lactate dehydrogenase A chain | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub... | 33771585 |
| L-lactate dehydrogenase A chain | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate pro... | 33771585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33771585 | 10.1016/j.bmcl.2021.127974 | L-lactate dehydrogenase A chain | 2 |
Data from ChEMBL 36 via Core Engine