Compound Detail
CHEMBL5090920
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O=C1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Oc8ccc(OCc9cn(CCCN%10C[C@H](O)[C@@H](O)[C@H](O)[C@H]%10CO)nn9)cc8)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
Basic Information
| ChEMBL ID | CHEMBL5090920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIGMADKVDVREGW-KXHHCGPPSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1812.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.77
Ki 3 meas. best 7.77
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-mannosidase CHEMBL3392945 | Kd | 7.77 | 7.77 | 17.0 | 1 |
| Alpha-mannosidase CHEMBL3392945 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.99 | 5.41 | 1030.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 5.71 | 5.27 | 1930.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.84 | 4.84 | 14420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-mannosidase | Kd | = | 17.0 | nM | 7.77 | Inhibition of jack bean alpha-mannosidase | 33886333 |
| Alpha-mannosidase | Ki | = | 17.0 | nM | 7.77 | Inhibition of Jack bean alpha-mannosidase by Lineweaver-Burk plot | 33886333 |
| Unchecked | Ki | = | 1030.0 | nM | 5.99 | Inhibition of Green coffee beans alpha-galactosidase by Lineweaver-Burk plot | 33886333 |
| Unchecked | Kd | = | 1930.0 | nM | 5.71 | Inhibition of green coffee beans alpha-galactosidase | 33886333 |
| Unchecked | IC50 | = | 14420.0 | nM | 4.84 | Inhibition of mammalian Alpha-glucosidase (unknown origin) using PNPG as substra... | 33886333 |
| Unchecked | Kd | = | 14720.0 | nM | 4.83 | Inhibition of Aspergillus niger alpha-glucosidase | 33886333 |
| Unchecked | Ki | = | 14720.0 | nM | 4.83 | Inhibition of Aspergillus niger alpha-glucosidase by Lineweaver-Burk plot | 33886333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33886333 | 10.1021/acs.jmedchem.1c00036 | Unchecked | 15 |
| 33886333 | 10.1021/acs.jmedchem.1c00036 | ADMET | 7 |
| 33886333 | 10.1021/acs.jmedchem.1c00036 | Alpha-mannosidase | 4 |
| 33886333 | 10.1021/acs.jmedchem.1c00036 | Mus musculus | 4 |
| 33886333 | 10.1021/acs.jmedchem.1c00036 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine