Compound Detail
CHEMBL3907041
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OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/CCCCCCCCCc3ccccc3)N12
Basic Information
| ChEMBL ID | CHEMBL3907041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGWIOFZYMGZOKY-QQHMXMNYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
2.83
ALogP
5
HBA
3
HBD
76.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.06 | 5.27 | 870.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 870.0 | nM | 6.06 | Inhibition of Penicillium decumbens alpha-L-rhamnosidase using p-nitrophenyl-gly... | 27789075 |
| Unchecked | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of bovine liver beta-glucosidase using p-nitrophenyl-glycoside as sub... | 27789075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27789075 | 10.1016/j.bmc.2016.10.015 | Unchecked | 8 |
| 27789075 | 10.1016/j.bmc.2016.10.015 | Beta-galactosidase | 1 |
| 27789075 | 10.1016/j.bmc.2016.10.015 | Tissue alpha-L-fucosidase | 1 |
| 27789075 | 10.1016/j.bmc.2016.10.015 | Uncharacterized protein | 1 |
Data from ChEMBL 36 via Core Engine