Compound Detail
CHEMBL4436415
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Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(C3CC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4436415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYZIXJVUCUHXTM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
6.61
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.2 | 10.025 | 0.1 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 8.23 | 8.095 | 5.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.0631 | nM | 10.2 | Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... | 31746603 |
| Unchecked | IC50 | = | 0.1413 | nM | 9.85 | 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 | = | 11.0 | nM | 7.96 | 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 |
Data from ChEMBL 36 via Core Engine