Compound Detail
CHEMBL193200
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Basic Information
| ChEMBL ID | CHEMBL193200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLFCJXAPIFIIFR-UHFFFAOYSA-N |
5
Targets
11
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
244.2
MW (Da)
2.23
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.87
EC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 5.69 | 5.69 | 2030.0 | 1 |
| Sex hormone-binding globulin CHEMBL3305 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.59 | 4.555 | 25530.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1200000.0 | 1/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 500.0 | nM | 6.3 | Agonist activity at human estrogen receptor-beta by yeast two-hybrid assay in pr... | 23608764 |
| Estrogen receptor | EC50 | = | 2030.0 | nM | 5.69 | Agonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in p... | 23608764 |
| Sex hormone-binding globulin | IC50 | = | 13600.0 | nM | 4.87 | Inhibitory concentration against [3H]-DHT binding to human sex hormone-binding g... | 15857126 |
| Radical scavenging activity | IC50 | = | 25200.0 | nM | 4.6 | Antioxidant activity assessed as DPPH radical scavenging activity incubated at 4... | 19481947 |
| NON-PROTEIN TARGET | IC50 | = | 25530.0 | nM | 4.59 | Antioxidant activity assessed as inhibition of FeCl2-induced lipid peroxidation ... | 19481947 |
| NON-PROTEIN TARGET | IC50 | = | 30490.0 | nM | 4.52 | Antioxidant activity assessed as ABTS radical scavenging activity | 19481947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857126 | 10.1021/jm049087f | Sex hormone-binding globulin | 5 |
| 19481947 | 10.1016/j.bmc.2009.05.019 | NON-PROTEIN TARGET | 5 |
| 19481947 | 10.1016/j.bmc.2009.05.019 | Tyrosinase | 3 |
| 17400458 | 10.1016/j.bmc.2007.03.045 | Urease subunit alpha/Urease subunit beta | 1 |
| 19481947 | 10.1016/j.bmc.2009.05.019 | Radical scavenging activity | 1 |
| 22835872 | 10.1016/j.bmcl.2012.07.029 | Tyrosinase | 1 |
| 23608764 | 10.1016/j.bmcl.2013.03.105 | Estrogen receptor beta | 1 |
| 23608764 | 10.1016/j.bmcl.2013.03.105 | Estrogen receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine