Compound Detail
CHEMBL1230997
ALLOSAMIDIN Enter ChEMBL ID:
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CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H]4N=C(N(C)C)O[C@H]4[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1230997 |
| Name | ALLOSAMIDIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDWNFWDBQGOKNZ-XYUDZHFQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
622.6
MW (Da)
-6.05
ALogP
16
HBA
9
HBD
261.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acidic mammalian chitinase CHEMBL1293197 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Chitinase B CHEMBL5348 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Endochitinase CHEMBL1293195 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acidic mammalian chitinase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human chitinase | 21044846 |
| Chitinase B | IC50 | = | 90.0 | nM | 7.05 | Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitin... | 26030312 |
| Endochitinase | Ki | = | 610.0 | nM | 6.21 | Inhibition of Saccharomyces cerevisiae CTS1 | 21044846 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Trichoderma chitinase T1 using [4MU-(GlcNAc)3] as substrate | 21530272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21044846 | 10.1016/j.bmc.2010.09.062 | Endochitinase A1 | 1 |
| 21044846 | 10.1016/j.bmc.2010.09.062 | Endochitinase | 1 |
| 21044846 | 10.1016/j.bmc.2010.09.062 | Acidic mammalian chitinase | 1 |
| 21530272 | 10.1016/j.bmc.2011.04.012 | Unchecked | 1 |
| 26030312 | 10.1021/acs.jmedchem.5b00175 | Chitinase B | 1 |
Data from ChEMBL 36 via Core Engine