Compound Detail
CHEMBL475278
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Basic Information
| ChEMBL ID | CHEMBL475278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDSSMGFPICRDHW-VIZOYTHASA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
247.2
MW (Da)
2.71
ALogP
4
HBA
3
HBD
73.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.38
Kd 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Kd | 7.29 | 7.29 | 51.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.38 | 5.38 | 4130.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.37 | 5.37 | 4240.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.16 | 5.16 | 6990.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.04 | 5.04 | 9130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Kd | = | 51.0 | nM | 7.29 | Displacement of [3H]E2 from full-length human ERbeta after 18 to 24 hrs by radio... | 24200808 |
| Carbonic anhydrase 2 | Ki | = | 4130.0 | nM | 5.38 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 23018095 |
| Carbonic anhydrase 12 | Ki | = | 4240.0 | nM | 5.37 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 23018095 |
| Carbonic anhydrase 9 | Ki | = | 6990.0 | nM | 5.16 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 23018095 |
| Carbonic anhydrase 1 | Ki | = | 9130.0 | nM | 5.04 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 23018095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19128016 | 10.1021/jm801458t | Estrogen receptor | 1 |
| 19128016 | 10.1021/jm801458t | Estrogen receptor beta | 1 |
| 19128016 | 10.1021/jm801458t | Unchecked | 1 |
| 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 | Estrogen receptor beta | 1 |
| 24200808 | 10.1016/j.bmcl.2013.09.037 | NON-PROTEIN TARGET | 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