Compound Detail
CHEMBL243790
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CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL243790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOWMHKGEUBGVCN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
6.66
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.91
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 1.22 | nM | 8.91 | Displacement of [3H]estradiol from human recombinant ERalpha | 17482463 |
| Estrogen receptor beta | Ki | = | 4.19 | nM | 8.38 | Displacement of [3H]estradiol from human recombinant ERbeta | 17482463 |
| Ishikawa | IC50 | = | 6.1 | nM | 8.21 | Inhibition of estrogen stimulation in human Ishikawa cells by alkaline phosphata... | 17482463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Rattus norvegicus | 6 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Ishikawa | 3 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Estrogen receptor | 1 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Estrogen receptor beta | 1 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine