Compound Detail
CHEMBL1242706
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Basic Information
| ChEMBL ID | CHEMBL1242706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDABKLUMWAFTGF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.2
MW (Da)
1.69
ALogP
5
HBA
1
HBD
99.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.59 | 7.59 | 25.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.94 | 6.94 | 114.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 8.6 | nM | 8.07 | Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow... | 20554082 |
| Carbonic anhydrase 12 | Ki | = | 25.4 | nM | 7.59 | Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flo... | 20554082 |
| Carbonic anhydrase 2 | Ki | = | 114.0 | nM | 6.94 | Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay | 20554082 |
| Carbonic anhydrase 1 | Ki | = | 1180.0 | nM | 5.93 | Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay | 20554082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20554082 | 10.1016/j.ejmech.2010.05.011 | Carbonic anhydrase 9 | 1 |
| 20554082 | 10.1016/j.ejmech.2010.05.011 | Carbonic anhydrase 2 | 1 |
| 20554082 | 10.1016/j.ejmech.2010.05.011 | Carbonic anhydrase 1 | 1 |
| 20554082 | 10.1016/j.ejmech.2010.05.011 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine