Compound Detail
CHEMBL5075366
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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5075366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IARNTHMXUOQDQU-XVJUZEHKSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
642.8
MW (Da)
7.30
ALogP
5
HBA
4
HBD
116.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.65 | 8.055 | 2.2 | 2 |
| MCF7 CHEMBL387 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.28 | 8.11 | 5.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.31 | 6.31 | 486.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 2.22 | nM | 8.65 | Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by T... | 33904307 |
| MCF7 | IC50 | = | 4.1 | nM | 8.39 | Antiproliferative activity against human ER-positive MCF7 cells assessed as redu... | 33904307 |
| Estrogen receptor beta | IC50 | = | 5.26 | nM | 8.28 | Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR... | 33904307 |
| Estrogen receptor beta | IC50 | = | 11.6 | nM | 7.94 | Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... | 33904307 |
| Estrogen receptor | IC50 | = | 34.5 | nM | 7.46 | Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... | 33904307 |
| Unchecked | IC50 | = | 486.3 | nM | 6.31 | 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 | 7 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | Estrogen receptor beta | 3 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | ADMET | 2 |
| 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