Compound Detail
CHEMBL5078012
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O=C1c2cc(Cl)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Cl)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 | CHEMBL5078012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URWUMAQQROJBFD-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 6.92
Ki 3 meas. best 6.92
IC50 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-mannosidase CHEMBL3392945 | Kd | 6.92 | 6.92 | 120.0 | 1 |
| Alpha-mannosidase CHEMBL3392945 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.84 | 5.36 | 1430.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.84 | 5.36 | 1430.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.93 | 4.93 | 11610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-mannosidase | Kd | = | 120.0 | nM | 6.92 | Inhibition of jack bean alpha-mannosidase | 33886333 |
| Alpha-mannosidase | Ki | = | 120.0 | nM | 6.92 | Inhibition of Jack bean alpha-mannosidase by Lineweaver-Burk plot | 33886333 |
| Unchecked | Kd | = | 1430.0 | nM | 5.84 | Inhibition of green coffee beans alpha-galactosidase | 33886333 |
| Unchecked | Ki | = | 1430.0 | nM | 5.84 | Inhibition of Green coffee beans alpha-galactosidase by Lineweaver-Burk plot | 33886333 |
| Unchecked | IC50 | = | 11610.0 | nM | 4.93 | Inhibition of mammalian Alpha-glucosidase (unknown origin) using PNPG as substra... | 33886333 |
| Unchecked | Kd | = | 13060.0 | nM | 4.88 | Inhibition of Aspergillus niger alpha-glucosidase | 33886333 |
| Unchecked | Ki | = | 13060.0 | nM | 4.88 | 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 | Mus musculus | 7 |
| 33886333 | 10.1021/acs.jmedchem.1c00036 | Alpha-mannosidase | 4 |
| 33886333 | 10.1021/acs.jmedchem.1c00036 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine