Compound Detail
CHEMBL460005
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CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2C)OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL460005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJAWXHNSLFJNTM-BUIAKZPTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
407.4
MW (Da)
1.31
ALogP
8
HBA
3
HBD
127.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.83
IC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SH-SY5Y CHEMBL614910 | EC50 | 8.83 | 8.83 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.62 | 6.62 | 240.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SH-SY5Y | EC50 | = | 1.49 | nM | 8.83 | Neuroprotection against beta-amyloid peptide 1-42-induced toxicity in human SH-S... | 19138859 |
| Unchecked | IC50 | = | 1.5 | nM | 8.82 | Inhibition of full length His-tagged human recombinant Hsp90 transformed in Esch... | 37839344 |
| NON-PROTEIN TARGET | EC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human SKBR3 cells | 24953820 |
| Unchecked | EC50 | = | 240.2 | nM | 6.62 | Cytoprotective activity against glucotoxicity in Sprague-Dawley rat DRG neurons ... | 22702513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19138859 | 10.1016/j.bmc.2008.12.047 | SH-SY5Y | 4 |
| 21129982 | 10.1016/j.bmc.2010.10.029 | Heat shock protein HSP 90-beta | 3 |
| 22702513 | 10.1021/jm300544c | Unchecked | 3 |
| 27563408 | 10.1021/acsmedchemlett.6b00224 | Heat shock protein HSP90 | 3 |
| 27563408 | 10.1021/acsmedchemlett.6b00224 | Unchecked | 3 |
| 30151087 | 10.1039/C8MD00151K | Heat shock protein HSP 90-alpha | 2 |
| 21129982 | 10.1016/j.bmc.2010.10.029 | Heat shock protein HSP 90 | 1 |
| 21129982 | 10.1016/j.bmc.2010.10.029 | Heat shock protein HSP 90-alpha | 1 |
| 22702513 | 10.1021/jm300544c | Nucleic Acid | 1 |
| 24953820 | 10.1016/j.bmcl.2014.05.020 | NON-PROTEIN TARGET | 1 |
| 30151087 | 10.1039/C8MD00151K | No relevant target | 1 |
| 27563408 | 10.1021/acsmedchemlett.6b00224 | SK-BR-3 | 1 |
| 37839344 | 10.1016/j.ejmech.2023.115859 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine