Compound Detail
CHEMBL5561803
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O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5561803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKWAYLDTCRMJLD-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
983.0
MW (Da)
5.57
ALogP
13
HBA
3
HBD
215.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Ki 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.44 | 4.9375 | 3600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 460.0 | nM | 6.34 | Binding affinity to human ERalpha assessed as inhibition constant incubated unde... | 38809993 |
| MCF7 | IC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human resistant MCF7 cells harboring ERalpha ... | 38809993 |
| MCF7 | IC50 | = | 9300.0 | nM | 5.03 | Anti-proliferative activity against ERalpha positive human MCF7 cells incubated ... | 38809993 |
| MCF7 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human resistant MCF7 cells harboring ERalpha ... | 38809993 |
| MCF7 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human resistant MCF7 cells harboring EGFR ass... | 38809993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38809993 | 10.1021/acs.jmedchem.4c00196 | MCF7 | 4 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Estrogen receptor | 2 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Estrogen receptor beta | 2 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Unchecked | 2 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | MCF-10A | 1 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine