Compound Detail
CHEMBL3581184
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Basic Information
| ChEMBL ID | CHEMBL3581184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEFPKRXLMCDSCK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.8
MW (Da)
7.72
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 85.0 | nM | 7.07 | Inhibition of human LDH-A by biochemical assay | 25466195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25466195 | 10.1016/j.bmcl.2014.11.008 | Unchecked | 3 |
| 25466195 | 10.1016/j.bmcl.2014.11.008 | L-lactate dehydrogenase A chain | 1 |
| 25466195 | 10.1016/j.bmcl.2014.11.008 | Malate dehydrogenase, cytoplasmic | 1 |
| 25466195 | 10.1016/j.bmcl.2014.11.008 | Malate dehydrogenase, mitochondrial | 1 |
| 25466195 | 10.1016/j.bmcl.2014.11.008 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine