Compound Detail
CHEMBL4436707
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Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@H](CF)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4436707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPFXDKGUYIOWFH-HXUWFJFHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
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 3 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.39 | 9.195 | 0.4 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.4074 | nM | 9.39 | Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... | 31746603 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... | 31746603 |
| Estrogen receptor | IC50 | = | 3.02 | nM | 8.52 | Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradatio... | 31746603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Unchecked | 4 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine