Compound Detail
CHEMBL4850691
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[2H]C([2H])([2H])N1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4850691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IECXSYCNRXFRJS-FVELLDLOSA-N |
| Parent Compound | CHEMBL4871408 |
| Active Moiety | CHEMBL4871408 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
2.35
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 7.4 | nM | 8.13 | Anti-necroptotic activity in human HT-29 cells assessed as inhibition of hTNFalp... | 33930803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33930803 | 10.1016/j.ejmech.2021.113484 | HT-29 | 2 |
Data from ChEMBL 36 via Core Engine