Compound Detail
CHEMBL4643788
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CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cnccc3n2)c1
Basic Information
| ChEMBL ID | CHEMBL4643788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQLAPLUTFQMVFG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.73
ALogP
7
HBA
3
HBD
117.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.44 | 7.35 | 36.0 | 2 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.76 | 6.76 | 175.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 36.0 | nM | 7.44 | Inhibition of oligomycin-treated GLUT in human HT1080 cells assessed as reductio... | 32282207 |
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | ATP Assay: HT1080 cells (as well as other cell types) were plated to confluency ... | - |
| Hexose transporter 1 | IC50 | = | 175.0 | nM | 6.76 | Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% he... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282207 | 10.1021/acs.jmedchem.9b02153 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine