Compound Detail
CHEMBL3774558
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6NC(=O)/C=C/c6cccc(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3774558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBMTVVHRZOVUTB-KSXFNODHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
898.1
MW (Da)
5.50
ALogP
11
HBA
7
HBD
204.5
PSA (Ų)
0.09
QED
4
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.48 | 4.48 | 32820.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.32 | 4.32 | 48350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Antiproliferative activity against human HCT116 cells assessed as cell viability... | 26922223 |
| A549 | IC50 | = | 32820.0 | nM | 4.48 | Antiproliferative activity against human A549 cells assessed as cell viability a... | 26922223 |
| HeLa | IC50 | = | 48350.0 | nM | 4.32 | Antiproliferative activity against human HeLa cells assessed as cell viability a... | 26922223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | A549 | 1 |
Data from ChEMBL 36 via Core Engine