Compound Detail
CHEMBL3581691
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CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1C
Basic Information
| ChEMBL ID | CHEMBL3581691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVCIYXIXOTZBEE-REBLKOJRSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
6.21
ALogP
3
HBA
2
HBD
89.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.0
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4300.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 1.0 | nM | 9.0 | Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs... | 25879485 |
| MCF7 | IC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by... | 25879485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Estrogen receptor | 2 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Rattus norvegicus | 2 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | MCF7 | 1 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine