Compound Detail
CHEMBL3125557
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Basic Information
| ChEMBL ID | CHEMBL3125557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NANSEMNYDSVDBY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
1.13
ALogP
4
HBA
0
HBD
78.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 290.0 | nM | 6.54 | Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay | 24560739 |
| Carbonic anhydrase 2 | Ki | = | 1260.0 | nM | 5.9 | Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay | 24560739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 12 | 1 |
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 9 | 1 |
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 2 | 1 |
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine