Compound Detail
CHEMBL4074460
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Basic Information
| ChEMBL ID | CHEMBL4074460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMSZKIBSIKBOMZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.2
MW (Da)
2.58
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.6 | 7.6 | 24.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.02 | 7.02 | 96.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.78 | 5.78 | 1680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 24.9 | nM | 7.6 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins pr... | 28347633 |
| Carbonic anhydrase 12 | Ki | = | 96.4 | nM | 7.02 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins p... | 28347633 |
| Carbonic anhydrase 9 | Ki | = | 116.0 | nM | 6.94 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins pr... | 28347633 |
| Carbonic anhydrase 1 | Ki | = | 1680.0 | nM | 5.78 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins pr... | 28347633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 2 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 9 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 12 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine