Compound Detail
CHEMBL4440649
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4440649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPFXDKGUYIOWFH-FQEVSTJZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
7.06
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.2 | 9.085 | 0.6 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 8.23 | 8.075 | 5.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.631 | nM | 9.2 | Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... | 31746603 |
| Unchecked | IC50 | = | 1.072 | nM | 8.97 | Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... | 31746603 |
| Estrogen receptor | IC50 | = | 5.888 | nM | 8.23 | Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradatio... | 31746603 |
| Estrogen receptor | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by d... | 31746603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Unchecked | 5 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Estrogen receptor | 4 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | ADMET | 4 |
Data from ChEMBL 36 via Core Engine