Compound Detail
CHEMBL270672
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Basic Information
| ChEMBL ID | CHEMBL270672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLNDAGDHSLMOKX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
1.68
ALogP
3
HBA
1
HBD
56.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.25 | 5.25 | 5560.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.12 | 5.12 | 7640.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.04 | 5.04 | 9130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 5560.0 | nM | 5.25 | Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration ... | 22377674 |
| Carbonic anhydrase 9 | Ki | = | 7640.0 | nM | 5.12 | Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration ... | 22377674 |
| Carbonic anhydrase 12 | Ki | = | 9130.0 | nM | 5.04 | Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration... | 22377674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22925447 | 10.1016/j.bmc.2012.07.043 | U-937 | 5 |
| 18060791 | 10.1016/j.bmc.2007.11.038 | U-937 | 3 |
| 19457659 | 10.1016/j.bmcl.2009.04.102 | Unchecked | 2 |
| 27517808 | 10.1016/j.ejmech.2016.07.073 | Cysteine protease ATG4B | 2 |
| 33956447 | 10.1021/acs.jnatprod.1c00128 | HepG2 | 1 |
| 33956447 | 10.1021/acs.jnatprod.1c00128 | HT-29 | 1 |
| 33956447 | 10.1021/acs.jnatprod.1c00128 | B16-F10 | 1 |
| 31271961 | 10.1016/j.ejmech.2019.06.073 | WiDr | 1 |
| 31271961 | 10.1016/j.ejmech.2019.06.073 | T47D | 1 |
| 31271961 | 10.1016/j.ejmech.2019.06.073 | HeLa | 1 |
| 31271961 | 10.1016/j.ejmech.2019.06.073 | HBL-100 | 1 |
| 31271961 | 10.1016/j.ejmech.2019.06.073 | A549 | 1 |
| 24127873 | 10.1021/jm400873n | ADMET | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 12 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 9 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 2 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 1 | 1 |
| 10836148 | 10.1146/annurev.pharmtox.40.1.581 | UDP-glucuronosyltransferase 1A4 | 1 |
| 21391687 | 10.1021/jm101489w | Myelin basic protein | 1 |
Data from ChEMBL 36 via Core Engine