Compound Detail
CHEMBL5183455
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CN1C(=S)[C@@H](NC(=O)c2nc(Cc3ccccc3)n(CCCCCC#N)n2)COc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5183455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSRXIXMYQKNNOW-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.91
ALogP
7
HBA
1
HBD
96.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.42 | 5.42 | 3834.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 3834.0 | nM | 5.42 | Anti-necroptic activity in human HT-29 cells assessed as inhibition of TSZ induc... | 35398729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35398729 | 10.1016/j.ejmech.2022.114345 | HT-29 | 2 |
Data from ChEMBL 36 via Core Engine