Compound Detail
CHEMBL456724
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Basic Information
| ChEMBL ID | CHEMBL456724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHKMLSMZQBYRIV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
0.90
ALogP
9
HBA
5
HBD
164.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Carbonic anhydrase 15 CHEMBL5973 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... | 19193158 |
| Carbonic anhydrase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrase... | 19193158 |
| Carbonic anhydrase 9 | Ki | = | 38.0 | nM | 7.42 | Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... | 19193158 |
| Carbonic anhydrase 15 | Ki | = | 48.0 | nM | 7.32 | Inhibition of mouse recombinant carbonic anhydrase 15 by stopped flow CO2 hydras... | 19193158 |
| Carbonic anhydrase 6 | Ki | = | 73.0 | nM | 7.14 | Inhibition of human full length recombinant carbonic anhydrase 6 by stopped flow... | 19193158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19193158 | 10.1021/jm801267c | Carbonic anhydrase 1 | 1 |
| 19193158 | 10.1021/jm801267c | Carbonic anhydrase 2 | 1 |
| 19193158 | 10.1021/jm801267c | Carbonic anhydrase 6 | 1 |
| 19193158 | 10.1021/jm801267c | Carbonic anhydrase 9 | 1 |
| 19193158 | 10.1021/jm801267c | Carbonic anhydrase 15 | 1 |
Data from ChEMBL 36 via Core Engine