Compound Detail
CHEMBL4534918
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CC1CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC(C)O1
Basic Information
| ChEMBL ID | CHEMBL4534918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIDMXFRRFITNKV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.1
MW (Da)
6.34
ALogP
6
HBA
2
HBD
61.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.57 | 6.49 | 27.0 | 2 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... | 27774125 |
| L-lactate dehydrogenase B chain | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint ... | 27774125 |
| L-lactate dehydrogenase A chain | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate prod... | 27774125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774125 | 10.1021/acsmedchemlett.6b00190 | ADMET | 3 |
| 27774125 | 10.1021/acsmedchemlett.6b00190 | L-lactate dehydrogenase A chain | 2 |
| 27774125 | 10.1021/acsmedchemlett.6b00190 | L-lactate dehydrogenase B chain | 1 |
| 27774125 | 10.1021/acsmedchemlett.6b00190 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine