Compound Detail
CHEMBL367035
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Basic Information
| ChEMBL ID | CHEMBL367035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXTQURPQLVHJRE-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
202.2
MW (Da)
0.24
ALogP
4
HBA
1
HBD
103.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.07
IC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 8.07 | 7.095 | 8.5 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.88 | 5.88 | 1318.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 8.511 | nM | 8.07 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | IC50 | = | 410.0 | nM | 6.39 | Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase | 15482952 |
| Carbonic anhydrase 2 | Ki | = | 758.58 | nM | 6.12 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 5A, mitochondrial | IC50 | = | 780.0 | nM | 6.11 | Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase | 15482952 |
| Unchecked | Ki | = | 1318.26 | nM | 5.88 | Inhibitory activity against carbonic anhydrase | 15482943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 423173 | 10.1021/jm00187a025 | Unchecked | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 2709382 | 10.1021/jm00125a005 | Carbonic anhydrase | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | Unchecked | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | ADMET | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | 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 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | ADMET | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | Unchecked | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine