Compound Detail
CHEMBL1957181
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Basic Information
| ChEMBL ID | CHEMBL1957181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFJPCOLVRFNXSH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
3.73
ALogP
3
HBA
0
HBD
22.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.9 | 5.9 | 1250.0 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.49 | 5.49 | 3260.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.07 | 5.07 | 8510.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 1250.0 | nM | 5.9 | Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration... | 22377674 |
| Carbonic anhydrase 12 | Ki | = | 1250.0 | nM | 5.9 | Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 H... | 26688270 |
| Carbonic anhydrase 9 | Ki | = | 3260.0 | nM | 5.49 | Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration ... | 22377674 |
| Carbonic anhydrase 9 | Ki | = | 3260.0 | nM | 5.49 | Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hy... | 26688270 |
| Carbonic anhydrase 1 | Ki | = | 8510.0 | nM | 5.07 | Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration ... | 22377674 |
| Carbonic anhydrase 1 | Ki | = | 8510.0 | nM | 5.07 | Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay | 26688270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 1 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 2 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 9 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 12 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 1 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 2 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 9 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine