Compound Detail
CHEMBL5184399
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Cc1cc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)ccc1OCCN1CCC=C(C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL5184399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SISSMRYZIKZMPG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.75
ALogP
9
HBA
4
HBD
135.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.04 | 7.04 | 90.1 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.01 | 7.01 | 98.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 94.0 | % | Rattus norvegicus |
| F | 96.0 | % | Rattus norvegicus |
| Ka | 0.06 | nM | Homo sapiens |
| Ka | 55.2 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.26 | nM | 9.59 | Antagonist activity at ERalpha (unknown origin) | 34710747 |
| MCF7 | IC50 | = | 0.32 | nM | 9.49 | Antiproliferative activity against human MCF7 cells | 34710747 |
| Ishikawa | IC50 | = | 0.39 | nM | 9.41 | Antiproliferative activity against human Ishikawa cells | 34710747 |
| MDA-MB-231 | IC50 | = | 90.07 | nM | 7.04 | Antiproliferative activity against human MDA-MB-231 cells | 34710747 |
| Estrogen receptor beta | IC50 | = | 98.25 | nM | 7.01 | Antagonist activity at ERbeta (unknown origin) | 34710747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor | 8 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MCF7 | 8 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Breast carcinoma cell | 6 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | ADMET | 4 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor beta | 3 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Unchecked | 2 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MDA-MB-231 | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MRC5 | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Progesterone receptor | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Ishikawa | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine