Compound Detail
CHEMBL2165375
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O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O
Basic Information
| ChEMBL ID | CHEMBL2165375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWMPSPHOEVSYSR-JCGRVDTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
732.7
MW (Da)
3.00
ALogP
11
HBA
4
HBD
171.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-12 CHEMBL612556 | EC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-12 | EC50 | = | 670.0 | nM | 6.17 | Neuroprotective activity in rat PC12 cells expressing SOD1 G93A mutant assessed ... | 23021992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23021992 | 10.1016/j.bmcl.2012.08.114 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine