Compound Detail
CHEMBL3287933
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CN(C)CCOc1cc2c(cc1[N+](=O)[O-])[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
Basic Information
| ChEMBL ID | CHEMBL3287933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWNAVKGVTDFJCD-HIFDQRORSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.75
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.11 | 4.8533 | 7700.0 | 3 |
| HepG2 CHEMBL395 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 7700.0 | nM | 5.11 | Anticancer against human Hepa1-6 cells assessed as cell viability after 48 hrs b... | 24946145 |
| HepG2 | IC50 | = | 8200.0 | nM | 5.09 | Anticancer against human HepG2 cells assessed as cell viability after 48 hrs by ... | 24946145 |
| HT-29 | IC50 | = | 11000.0 | nM | 4.96 | Anticancer against human HT-29 cells assessed as cell viability after 48 hrs by ... | 24946145 |
| HeLa | IC50 | = | 12200.0 | nM | 4.91 | Anticancer against human HeLa cells assessed as cell viability after 48 hrs by S... | 24946145 |
| NON-PROTEIN TARGET | IC50 | = | 12500.0 | nM | 4.9 | Anticancer against human Hep3B cells assessed as cell viability after 48 hrs by ... | 24946145 |
| MDA-MB-231 | IC50 | = | 23900.0 | nM | 4.62 | Anticancer against human ER-positive MDA-MB-231 cells assessed as cell viability... | 24946145 |
| NON-PROTEIN TARGET | IC50 | = | 28300.0 | nM | 4.55 | Anticancer against human ER-positive MCF7L cells assessed as cell viability afte... | 24946145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24946145 | 10.1016/j.ejmech.2014.06.010 | NON-PROTEIN TARGET | 3 |
| 24946145 | 10.1016/j.ejmech.2014.06.010 | HepG2 | 1 |
| 24946145 | 10.1016/j.ejmech.2014.06.010 | HT-29 | 1 |
| 24946145 | 10.1016/j.ejmech.2014.06.010 | HeLa | 1 |
| 24946145 | 10.1016/j.ejmech.2014.06.010 | MDA-MB-231 | 1 |
| 24946145 | 10.1016/j.ejmech.2014.06.010 | MCF7 | 1 |
| 24946145 | 10.1016/j.ejmech.2014.06.010 | AU565 | 1 |
Data from ChEMBL 36 via Core Engine