Compound Detail
CHEMBL3774443
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CC(C)c1ccc(/C=C/C(=O)N[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3774443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUEQHMMKPDOGDR-YHMQFNSSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
922.2
MW (Da)
6.48
ALogP
11
HBA
7
HBD
204.5
PSA (Ų)
0.08
QED
4
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 7600.0 | nM | 5.12 | Antiproliferative activity against human HCT116 cells assessed as cell viability... | 26922223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26922223 | 10.1016/j.ejmech.2015.12.034 | HCT-116 | 16 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | Molecular identity unknown | 9 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | ADMET | 4 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | NON-PROTEIN TARGET | 2 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | HepG2 | 1 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | MCF7 | 1 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | HeLa | 1 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | HaCaT | 1 |
| 26922223 | 10.1016/j.ejmech.2015.12.034 | A549 | 1 |
Data from ChEMBL 36 via Core Engine