Compound Detail
CHEMBL4870760
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Cc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4870760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTAQMOJYRBWDFK-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
5.98
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.07
EC50 1 meas. best 6.0
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 7.07 | 7.07 | 84.2 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.0 | 6.0 | 1009.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 5.58 | 5.58 | 2615.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 84.24 | nM | 7.07 | Binding affinity to human ERalpha LBD assessed as inhibition constant measured a... | 33965842 |
| Estrogen receptor beta | EC50 | = | 1009.0 | nM | 6.0 | Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ass... | 33965842 |
| Estrogen receptor beta | Ki | = | 2615.38 | nM | 5.58 | Binding affinity to human ERbeta LBD assessed as inhibition constant measured af... | 33965842 |
| MCF7 | IC50 | = | 30200.0 | nM | 4.52 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33965842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33965842 | 10.1016/j.bmc.2021.116185 | Estrogen receptor beta | 5 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Estrogen receptor | 3 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Unchecked | 2 |
| 33965842 | 10.1016/j.bmc.2021.116185 | MCF7 | 1 |
| 33965842 | 10.1016/j.bmc.2021.116185 | DU-145 | 1 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Vero | 1 |
| 33965842 | 10.1016/j.bmc.2021.116185 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine