Compound Detail
CHEMBL268809
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Basic Information
| ChEMBL ID | CHEMBL268809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTYZEUXZHGOXRT-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
208.2
MW (Da)
0.88
ALogP
3
HBA
1
HBD
73.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.5 | 7.5 | 32.0 | 3 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.9 | 6.9 | 125.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.38 | 6.38 | 415.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 32.0 | nM | 7.5 | Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... | 15149691 |
| Carbonic anhydrase 9 | Ki | = | 32.0 | nM | 7.5 | Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... | 12643899 |
| Carbonic anhydrase 9 | Ki | = | 32.0 | nM | 7.5 | Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 2 | Ki | = | 125.0 | nM | 6.9 | Inhibition of human carbonic anhydrase II | 12643899 |
| Carbonic anhydrase 2 | Ki | = | 125.0 | nM | 6.9 | Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 4 | Ki | = | 415.0 | nM | 6.38 | Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from b... | 12643899 |
| Carbonic anhydrase 1 | Ki | = | 21000.0 | nM | 4.68 | Inhibitory activity against human cloned carbonic anhydrase isozyme I by esteras... | 12643899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149691 | 10.1016/j.bmcl.2004.03.099 | Carbonic anhydrase 9 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 1 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 2 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 4 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 9 | 1 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 2 | 1 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine