Compound Detail
CHEMBL570257
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Basic Information
| ChEMBL ID | CHEMBL570257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISSUYOHGSQTGCE-CMBBICFISA-M |
| Parent Compound | CHEMBL1615688 |
| Active Moiety | CHEMBL1615688 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
2.01
ALogP
7
HBA
3
HBD
151.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.97 | 6.97 | 107.0 | 1 |
| Beta-carbonic anhydrase 1 CHEMBL5631 | Ki | 5.12 | 5.12 | 7510.0 | 1 |
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767 | Ki | 5.03 | 5.03 | 9450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 7.2 | nM | 8.14 | Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by ... | 19773173 |
| Carbonic anhydrase 9 | Ki | = | 57.0 | nM | 7.24 | Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by s... | 19773173 |
| Carbonic anhydrase 2 | Ki | = | 107.0 | nM | 6.97 | Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 ... | 19651511 |
| Beta-carbonic anhydrase 1 | Ki | = | 7510.0 | nM | 5.12 | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... | 19651511 |
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | Ki | = | 9450.0 | nM | 5.03 | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... | 19651511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19651511 | 10.1016/j.bmcl.2009.07.088 | Carbonic anhydrase 2 | 1 |
| 19651511 | 10.1016/j.bmcl.2009.07.088 | Beta-carbonic anhydrase 1 | 1 |
| 19651511 | 10.1016/j.bmcl.2009.07.088 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 1 |
| 19773173 | 10.1016/j.bmc.2009.09.003 | Carbonic anhydrase 9 | 1 |
| 19773173 | 10.1016/j.bmc.2009.09.003 | Carbonic anhydrase 12 | 1 |
| 19773173 | 10.1016/j.bmc.2009.09.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine