Compound Detail
CHEMBL5083251
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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)c2ccc(N3CCN(C(=O)CCCCCCCn4c(=S)[nH]c5ccccc5c4=O)CC3)cc2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5083251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZGDEAFDAONGHS-CLOQWIPESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
917.2
MW (Da)
9.77
ALogP
8
HBA
4
HBD
139.8
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.37 | 7.205 | 4.2 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.17 | 7.485 | 6.8 | 2 |
| MCF7 CHEMBL387 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 4.23 | nM | 8.37 | Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by T... | 33904307 |
| Estrogen receptor beta | IC50 | = | 6.81 | nM | 8.17 | Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR... | 33904307 |
| MCF7 | IC50 | = | 12.6 | nM | 7.9 | Antiproliferative activity against human ER-positive MCF7 cells assessed as redu... | 33904307 |
| Estrogen receptor beta | IC50 | = | 157.0 | nM | 6.8 | Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... | 33904307 |
| Estrogen receptor | IC50 | = | 914.0 | nM | 6.04 | Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... | 33904307 |
| Unchecked | IC50 | = | 1208.0 | nM | 5.92 | Antiproliferative activity against human MCF-7/TAMR-1 cells assessed as reductio... | 33904307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33904307 | 10.1021/acs.jmedchem.0c02230 | Estrogen receptor | 6 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | Estrogen receptor beta | 3 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | No relevant target | 1 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | MCF7 | 1 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | Unchecked | 1 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine