Compound Detail
CHEMBL3318412
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Basic Information
| ChEMBL ID | CHEMBL3318412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYNXNRSPHRHGEW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
4.60
ALogP
5
HBA
1
HBD
80.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.06
Kd 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 6.06 | 5.915 | 880.0 | 2 |
| L-lactate dehydrogenase A chain CHEMBL4835 | Kd | 5.46 | 5.46 | 3500.0 | 1 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 880.0 | nM | 6.06 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by MS endpoint ... | 25037916 |
| L-lactate dehydrogenase A chain | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... | 25037916 |
| L-lactate dehydrogenase A chain | Kd | = | 3500.0 | nM | 5.46 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay in... | 25037916 |
| L-lactate dehydrogenase B chain | IC50 | = | 12300.0 | nM | 4.91 | 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 | 4 |
| 25037916 | 10.1016/j.bmcl.2014.06.076 | L-lactate dehydrogenase B chain | 1 |
| 25037916 | 10.1016/j.bmcl.2014.06.076 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine