Compound Detail
CHEMBL3113927
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Basic Information
| ChEMBL ID | CHEMBL3113927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGYUNTRTFWIHLQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
1.08
ALogP
6
HBA
1
HBD
140.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.85 | 6.54 | 140.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.53 | 6.295 | 295.0 | 2 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.79 | 5.79 | 1636.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.09 | 5.09 | 8175.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 140.0 | nM | 6.85 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 1 | Ki | = | 295.0 | nM | 6.53 | Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration... | 24513184 |
| Carbonic anhydrase 2 | Ki | = | 589.0 | nM | 6.23 | Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration... | 24513184 |
| Carbonic anhydrase 12 | Ki | = | 620.0 | nM | 6.21 | Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... | 24513184 |
| Carbonic anhydrase 1 | Ki | = | 865.0 | nM | 6.06 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 9 | Ki | = | 1636.0 | nM | 5.79 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 4 | Ki | = | 8175.0 | nM | 5.09 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior... | 28161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24513184 | 10.1016/j.bmc.2014.01.031 | Unchecked | 2 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 12 | 1 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 9 | 1 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 2 | 1 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 1 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 1 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 2 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 4 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine