Compound Detail
CHEMBL445236
ARGADIN Enter ChEMBL ID:
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CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL445236 |
| Name | ARGADIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOZYKTUSOWWQGR-KNPYFFGGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
674.7
MW (Da)
-2.97
ALogP
10
HBA
9
HBD
279.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitinase B CHEMBL5348 | IC50 | 8.47 | 7.975 | 3.4 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitinase B | IC50 | = | 3.4 | nM | 8.47 | Binding affinity to Serratia marcescens chitinase B | 18313305 |
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Inhibition of Lucilia cuprina chitinase B | 18313305 |
| Chitinase B | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Serratia marcescens chitinase ChiB | 26030312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18313305 | 10.1016/j.bmc.2008.02.017 | Chitinase B | 1 |
| 18313305 | 10.1016/j.bmc.2008.02.017 | Unchecked | 1 |
| 26030312 | 10.1021/acs.jmedchem.5b00175 | Chitinase B | 1 |
Data from ChEMBL 36 via Core Engine