Compound Detail
CHEMBL2159227
CEMDOMESPIB 🧪 Phase II
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🧪 Phase II
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL2159227 |
| Name | CEMDOMESPIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | PDBWOHBMJQOBHL-WBADGQHESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
2
Known Names
Molecular Properties
447.5
MW (Da)
2.42
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 13.0 | nM | 7.89 | Cytoprotective activity against glucotoxicity in Sprague-Dawley rat DRG neurons ... | 22702513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22702513 | 10.1021/jm300544c | Unchecked | 4 |
| 22702513 | 10.1021/jm300544c | Heat shock protein HSP90 | 3 |
| 28844386 | 10.1016/j.bmcl.2017.07.030 | Unchecked | 2 |
| 29759728 | 10.1016/j.bmcl.2018.03.071 | Unchecked | 2 |
| 29137866 | 10.1016/j.ejmech.2017.10.038 | Unchecked | 2 |
| 30151087 | 10.1039/C8MD00151K | Heat shock protein HSP 90-alpha | 2 |
| 22702513 | 10.1021/jm300544c | Nucleic Acid | 1 |
| 26819668 | 10.1021/acsmedchemlett.5b00331 | Unchecked | 1 |
| 28844386 | 10.1016/j.bmcl.2017.07.030 | SK-BR-3 | 1 |
| 28844386 | 10.1016/j.bmcl.2017.07.030 | MCF7 | 1 |
| 30151087 | 10.1039/C8MD00151K | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine