Compound Detail
CHEMBL1782957
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Basic Information
| ChEMBL ID | CHEMBL1782957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGRZJPRETQPCLH-VIZOYTHASA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
263.7
MW (Da)
3.23
ALogP
4
HBA
3
HBD
73.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.42
EC50 2 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 9.64 | 9.64 | 0.2 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 9.24 | 9.24 | 0.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.4 | 5.4 | 3980.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.37 | 5.37 | 4310.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.22 | 5.22 | 6020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 0.23 | nM | 9.64 | Agonist activity at human full-length ERbeta receptor expressed in human HEC1 ce... | 21481497 |
| Estrogen receptor beta | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]estradiol from human full-length ERbeta receptor by competit... | 21481497 |
| Estrogen receptor | EC50 | = | 0.58 | nM | 9.24 | Agonist activity at human full-length ERalpha receptor expressed in human HEC1 c... | 21481497 |
| Carbonic anhydrase 2 | Ki | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 23018095 |
| Carbonic anhydrase 1 | Ki | = | 3980.0 | nM | 5.4 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 23018095 |
| Carbonic anhydrase 12 | Ki | = | 4310.0 | nM | 5.37 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 23018095 |
| Carbonic anhydrase 9 | Ki | = | 6020.0 | nM | 5.22 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 23018095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21481497 | 10.1016/j.ejmech.2011.03.030 | Estrogen receptor beta | 4 |
| 21481497 | 10.1016/j.ejmech.2011.03.030 | Estrogen receptor | 3 |
| 21481497 | 10.1016/j.ejmech.2011.03.030 | Unchecked | 3 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 12 | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 9 | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 2 | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 1 | 1 |
| 24200808 | 10.1016/j.bmcl.2013.09.037 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
Data from ChEMBL 36 via Core Engine