Compound Detail
CHEMBL3233387
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Basic Information
| ChEMBL ID | CHEMBL3233387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYCJRSXRKVUMQS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
224.2
MW (Da)
1.06
ALogP
4
HBA
1
HBD
112.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.33 | 6.33 | 466.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.18 | 6.18 | 665.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.31 | 5.31 | 4930.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.09 | 5.09 | 8058.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 466.0 | nM | 6.33 | Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia co... | 24689792 |
| Carbonic anhydrase 12 | Ki | = | 665.0 | nM | 6.18 | Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia c... | 24689792 |
| Carbonic anhydrase 1 | Ki | = | 4930.0 | nM | 5.31 | Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia co... | 24689792 |
| Carbonic anhydrase 2 | Ki | = | 8058.0 | nM | 5.09 | Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia co... | 24689792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24689792 | 10.1021/jm500255y | Unchecked | 4 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 1 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 2 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 9 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine