Compound Detail
CHEMBL270671
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Basic Information
| ChEMBL ID | CHEMBL270671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAQQGWPGFHHBBN-GZTJUZNOSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
2.15
ALogP
4
HBA
1
HBD
75.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.06
IC50 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.38 | 7.38 | 41.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.48 | 6.48 | 328.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.38 | 6.38 | 421.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 8.8 | nM | 8.06 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 26803577 |
| Carbonic anhydrase 9 | Ki | = | 41.5 | nM | 7.38 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 26803577 |
| Carbonic anhydrase 2 | Ki | = | 328.0 | nM | 6.48 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 26803577 |
| Carbonic anhydrase 1 | Ki | = | 421.0 | nM | 6.38 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 26803577 |
| Prostaglandin G/H synthase 2 | IC50 | = | 3360.0 | nM | 5.47 | Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE... | 18063374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26803577 | 10.1016/j.bmc.2016.01.020 | Unchecked | 4 |
| 18063374 | 10.1016/j.bmc.2007.11.033 | Prostaglandin G/H synthase 1 | 1 |
| 18063374 | 10.1016/j.bmc.2007.11.033 | Prostaglandin G/H synthase 2 | 1 |
| 18063374 | 10.1016/j.bmc.2007.11.033 | Unchecked | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Unchecked | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Plasmodium falciparum | 1 |
| 26803577 | 10.1016/j.bmc.2016.01.020 | Carbonic anhydrase 1 | 1 |
| 26803577 | 10.1016/j.bmc.2016.01.020 | Carbonic anhydrase 2 | 1 |
| 26803577 | 10.1016/j.bmc.2016.01.020 | Carbonic anhydrase 9 | 1 |
| 26803577 | 10.1016/j.bmc.2016.01.020 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine