Compound Detail
CHEMBL3318471
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Basic Information
| ChEMBL ID | CHEMBL3318471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNUIDRBLJLHUSW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.2
MW (Da)
6.76
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Kd 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | Kd | 6.31 | 6.31 | 490.0 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | Kd | = | 490.0 | nM | 6.31 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay | 25037916 |
| L-lactate dehydrogenase A chain | IC50 | = | 580.0 | nM | 6.24 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... | 25037916 |
| L-lactate dehydrogenase B chain | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint ... | 25037916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25037916 | 10.1016/j.bmcl.2014.06.076 | L-lactate dehydrogenase A chain | 2 |
| 25037916 | 10.1016/j.bmcl.2014.06.076 | L-lactate dehydrogenase B chain | 1 |
Data from ChEMBL 36 via Core Engine