Compound Detail
CHEMBL282157
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Basic Information
| ChEMBL ID | CHEMBL282157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWKKYJLAUWFPDB-UHFFFAOYSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
17
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 7 meas. best 9.7
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL2095180 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 8.25 | 7.255 | 5.6 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.04 | 6.04 | 912.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 0.2 | nM | 9.7 | Compound was evaluated for the inhibition of Carbonic anhydrase | 3735316 |
| Carbonic anhydrase 2 | Ki | = | 5.623 | nM | 8.25 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | IC50 | = | 400.0 | nM | 6.4 | Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase | 15482952 |
| Carbonic anhydrase 2 | Ki | = | 549.54 | nM | 6.26 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Unchecked | Ki | = | 912.01 | nM | 6.04 | Inhibitory activity against carbonic anhydrase | 15482943 |
| Carbonic anhydrase 5A, mitochondrial | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase | 15482952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 423173 | 10.1021/jm00187a025 | Unchecked | 3 |
| 25537270 | 10.1016/j.bmcl.2014.12.006 | Amyloid-beta precursor protein | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 15482952 | 10.1016/j.bmcl.2004.07.085 | Unchecked | 1 |
| 30826292 | 10.1016/j.bmcl.2019.02.025 | Unchecked | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | No relevant target | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | Unchecked | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | ADMET | 1 |
| 8421278 | 10.1021/jm00053a016 | 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 | Carbonic anhydrase 2 | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | No relevant target | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | ADMET | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | Unchecked | 1 |
| 2709382 | 10.1021/jm00125a005 | Carbonic anhydrase | 1 |
| 3735316 | 10.1021/jm00158a028 | Carbonic anhydrase | 1 |
Data from ChEMBL 36 via Core Engine