Compound Detail
CHEMBL3582242
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CC1(C)CC[C@]2(C(=O)NC3CCCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3582242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INAGXBXHTYAGHE-INFDGNIISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
7.65
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 1300.0 | nM | 5.89 | Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... | 33248849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25992974 | 10.1021/jm5020023 | DU-145 | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | HT-29 | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | L929 | 1 |
Data from ChEMBL 36 via Core Engine