Compound Detail
CHEMBL464404
CASTANIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL464404 |
| Name | CASTANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJGPBYUQZLUKLL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.18
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.05
IC50 1 meas. best 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-7 CHEMBL2443 | EC50 | 5.05 | 5.05 | 8998.0 | 1 |
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal CHEMBL5926 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-7 | EC50 | = | 8998.0 | nM | 5.05 | PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughp... | - |
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | IC50 | = | 84000.0 | nM | 4.08 | Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escher... | 19254846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2853205 | 10.1021/np50060a038 | Unchecked | 6 |
| 26654828 | 10.1021/acs.jnatprod.5b00744 | Candida albicans | 4 |
| 1294698 | 10.1021/np50090a011 | Mus musculus | 4 |
| 2853205 | 10.1021/np50060a038 | Raji | 4 |
| 2853205 | 10.1021/np50060a038 | HeLa | 3 |
| 11076565 | 10.1021/np000010d | Giardia intestinalis | 1 |
| 8326318 | 10.1021/np50095a005 | A549 | 1 |
| 8326318 | 10.1021/np50095a005 | HCT-8 | 1 |
| 8326318 | 10.1021/np50095a005 | RPMI-7951 | 1 |
| 8326318 | 10.1021/np50095a005 | TE-671 | 1 |
| 8326318 | 10.1021/np50095a005 | KB | 1 |
| 8326318 | 10.1021/np50095a005 | P388 | 1 |
| 19254846 | 10.1016/j.bmc.2009.01.079 | Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | 1 |
| 20829041 | 10.1016/j.bmcl.2010.08.089 | Unchecked | 1 |
| 20800321 | 10.1016/j.ejmech.2010.08.016 | Radical scavenging activity | 1 |
| 22456307 | 10.1016/j.bmcl.2012.03.027 | HCT-116 | 1 |
| 24047800 | 10.1016/j.bmcl.2013.08.102 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine