Compound Detail
CHEMBL1627935
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C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL1627935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMZSNIQSXZEIKB-ZHIYBZGJSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
3.52
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
EC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.54 | 4.54 | 28800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 144000000.0 | M-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 0.9 | nM | 9.05 | Growth response in cultures of MCF-7 (human breast cancer cell line) cells | 9357533 |
| Steryl-sulfatase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substra... | 21925885 |
| HT-29 | IC50 | = | 28800.0 | nM | 4.54 | Anticancer against human HT-29 cells assessed as cell viability after 48 hrs by ... | 24946145 |
| HeLa | IC50 | = | 30200.0 | nM | 4.52 | Anticancer against human HeLa cells assessed as cell viability after 48 hrs by S... | 24946145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24946145 | 10.1016/j.ejmech.2014.06.010 | NON-PROTEIN TARGET | 3 |
| 9357533 | 10.1021/jm9703294 | Estrogen receptor | 1 |
| 9357533 | 10.1021/jm9703294 | MCF7 | 1 |
| 21925885 | 10.1016/j.bmc.2011.08.046 | Steryl-sulfatase | 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 | HepG2 | 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