Compound Detail
CHEMBL196585
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Basic Information
| ChEMBL ID | CHEMBL196585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUGDILGOLSSKNE-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
317.6
MW (Da)
4.60
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.81
EC50 1 meas. best 7.51
Kd 1 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Kd | 7.95 | 7.95 | 11.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.81 | 7.44 | 15.4 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 7.51 | 7.51 | 30.7 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.36 | 7.36 | 43.4 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 5.04 | 5.04 | 9120.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Kd | = | 11.22 | nM | 7.95 | Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells ass... | 31879182 |
| Estrogen receptor beta | IC50 | = | 15.4 | nM | 7.81 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta li... | 31879182 |
| Estrogen receptor | EC50 | = | 30.7 | nM | 7.51 | Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells asses... | 31879182 |
| Estrogen receptor | IC50 | = | 43.4 | nM | 7.36 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha l... | 31879182 |
| Estrogen receptor beta | IC50 | = | 85.4 | nM | 7.07 | Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells ass... | 31879182 |
| Androgen receptor | IC50 | = | 9120.11 | nM | 5.04 | Inhibitory concentration against recombinant rat androgen receptor expressed in ... | 16134935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor beta | 14 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor | 8 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
| 16134935 | 10.1021/jm050403f | Androgen receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine