Compound Detail
CHEMBL148680
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Basic Information
| ChEMBL ID | CHEMBL148680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSOOBQALJVLTBH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
215.2
MW (Da)
0.12
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.38
IC50 2 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.45 | 4.45 | 35800.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | IC50 | 4.27 | 4.27 | 53200.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 4.13 | 4.13 | 73900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 420.0 | nM | 6.38 | Inhibitory activity against Carbonic anhydrase II | 15771455 |
| Carbonic anhydrase 9 | Ki | = | 680.0 | nM | 6.17 | Inhibitory activity against Carbonic anhydrase IX | 15771455 |
| Carbonic anhydrase 1 | Ki | = | 35800.0 | nM | 4.45 | Inhibitory activity against Carbonic anhydrase I | 15771455 |
| Carbonic anhydrase 5A, mitochondrial | IC50 | = | 53200.0 | nM | 4.27 | Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase | 15482952 |
| Carbonic anhydrase 2 | IC50 | = | 73900.0 | nM | 4.13 | Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase | 15482952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10602702 | 10.1021/jm9910728 | Carbonic anhydrase | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 1 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 2 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 9 | 1 |
| 15686888 | 10.1016/j.bmcl.2004.12.056 | Carbonic anhydrase 2 | 1 |
| 15686888 | 10.1016/j.bmcl.2004.12.056 | No relevant target | 1 |
| 15482952 | 10.1016/j.bmcl.2004.07.085 | Carbonic anhydrase 2 | 1 |
| 15482952 | 10.1016/j.bmcl.2004.07.085 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 15482952 | 10.1016/j.bmcl.2004.07.085 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine