Compound Detail
CHEMBL3219115
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COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
Basic Information
| ChEMBL ID | CHEMBL3219115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBQHIPKVMQSBKS-KRWDZBQOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
3.72
ALogP
7
HBA
1
HBD
94.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.43
IC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 37.0 | nM | 7.43 | Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase as... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of human ERG | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20077E | No relevant target | 2 |
| - | 10.1039/C2MD20077E | Hexokinase-4 | 1 |
| - | 10.1039/C2MD20077E | MDCK | 1 |
| - | 10.1039/C2MD20077E | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine