Compound Detail
CHEMBL23350
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Basic Information
| ChEMBL ID | CHEMBL23350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQGQVNKFCSRASR-UHFFFAOYSA-N |
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
207.6
MW (Da)
0.92
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.96
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.34 | 8.34 | 4.6 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.1 | 6.885 | 79.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 | 21251841 |
| Carbonic anhydrase 1 | Ki | = | 4.6 | nM | 8.34 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 4.6 | nM | 8.34 | Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5 | 21251841 |
| Carbonic anhydrase 9 | Ki | = | 18.0 | nM | 7.75 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Unchecked | Ki | = | 79.0 | nM | 7.1 | Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3 | 21251841 |
| Unchecked | Ki | = | 215.0 | nM | 6.67 | Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3 | 21251841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11965370 | 10.1016/s0960-894x(02)00137-3 | Steryl-sulfatase | 2 |
| 11294387 | 10.1016/s0960-894x(01)00087-7 | Steryl-sulfatase | 2 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Unchecked | 2 |
| 11294387 | 10.1016/s0960-894x(01)00087-7 | No relevant target | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Carbonic anhydrase 1 | 1 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Carbonic anhydrase 2 | 1 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Brucella suis | 1 |
Data from ChEMBL 36 via Core Engine