Compound Detail
CHEMBL1460004
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COc1ccc(OCc2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL1460004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBTSSWGMHQSDTR-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1621655 |
| Active Moiety | CHEMBL1621655 |
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
5.06
ALogP
5
HBA
0
HBD
53.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 5.48
EC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.8 | 5.795 | 1600.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 4.5243 | 3338.0 | 7 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.06 | 4.63 | 8686.0 | 2 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Insulin-degrading enzyme CHEMBL1293287 | EC50 | 4.81 | 4.81 | 15541.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.77 | 4.77 | 17039.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine