Compound Detail
CHEMBL68257
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Basic Information
| ChEMBL ID | CHEMBL68257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZXGFYQMSXSDME-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
0.58
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.37 | 7.37 | 43.0 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.12 | 7.12 | 76.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.98 | 6.98 | 105.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 43.0 | nM | 7.37 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 9 | Ki | = | 43.1 | nM | 7.37 | Inhibitory activity against membrane bound tumor associated human carbonic anhyd... | 15664816 |
| Carbonic anhydrase 2 | Ki | = | 76.0 | nM | 7.12 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 76.3 | nM | 7.12 | Inhibitory activity against cytosolic human carbonic anhydrase II | 15664816 |
| Carbonic anhydrase 1 | Ki | = | 105.0 | nM | 6.98 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 105.0 | nM | 6.98 | Inhibitory activity against cytosolic human carbonic anhydrase I | 15664816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 1 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 2 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 9 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine