Compound Detail
CHEMBL4126939
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Cc1cccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1C
Basic Information
| ChEMBL ID | CHEMBL4126939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMHIBBAZRKTBAY-HSZRJFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.11
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | EC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | EC50 | = | 670.0 | nM | 6.17 | Inhibition of human LDH5 using pyruvate as substrate after 10 mins | 29861142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29861142 | 10.1016/j.bmcl.2018.05.052 | L-lactate dehydrogenase A chain | 2 |
| 29861142 | 10.1016/j.bmcl.2018.05.052 | MG-63 | 2 |
Data from ChEMBL 36 via Core Engine