Compound Detail
CHEMBL3125553
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Basic Information
| ChEMBL ID | CHEMBL3125553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZRUKOMWSDWTFR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
2.59
ALogP
7
HBA
0
HBD
123.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.62 | 6.62 | 240.0 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.51 | 6.51 | 310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 240.0 | nM | 6.62 | Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay | 24560739 |
| Carbonic anhydrase 12 | Ki | = | 240.0 | nM | 6.62 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 31972093 |
| Carbonic anhydrase 9 | Ki | = | 310.0 | nM | 6.51 | Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay | 24560739 |
| Carbonic anhydrase 9 | Ki | = | 310.0 | nM | 6.51 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 31972093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31972093 | 10.1021/acs.jmedchem.9b01434 | Unchecked | 5 |
| 31972093 | 10.1021/acs.jmedchem.9b01434 | MCF7 | 3 |
| 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 |
| 31972093 | 10.1021/acs.jmedchem.9b01434 | Carbonic anhydrase 2 | 1 |
| 31972093 | 10.1021/acs.jmedchem.9b01434 | Carbonic anhydrase 1 | 1 |
| 31972093 | 10.1021/acs.jmedchem.9b01434 | Carbonic anhydrase 9 | 1 |
| 31972093 | 10.1021/acs.jmedchem.9b01434 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine