Compound Detail
CHEMBL2326508
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Basic Information
| ChEMBL ID | CHEMBL2326508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTJZZKMLOPYFGA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
2.96
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.66 | 6.66 | 219.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.56 | 6.56 | 275.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.62 | 5.62 | 2370.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 219.0 | nM | 6.66 | Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs ... | 23241068 |
| Carbonic anhydrase 9 | Ki | = | 275.0 | nM | 6.56 | Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs b... | 23241068 |
| Carbonic anhydrase 2 | Ki | = | 2370.0 | nM | 5.62 | Inhibition of human CA2 Ala65Ser and Asn67Gln double mutant expressed in Escheri... | 23241068 |
| Carbonic anhydrase 1 | Ki | = | 93000.0 | nM | 4.03 | Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by... | 23241068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23241068 | 10.1021/jm301625s | Carbonic anhydrase 2 | 3 |
| 23241068 | 10.1021/jm301625s | Carbonic anhydrase 12 | 2 |
| 23241068 | 10.1021/jm301625s | Carbonic anhydrase 9 | 2 |
| 23241068 | 10.1021/jm301625s | Carbonic anhydrase 1 | 2 |
Data from ChEMBL 36 via Core Engine