Compound Detail
CHEMBL1714980
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Basic Information
| ChEMBL ID | CHEMBL1714980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKWXIXSXQQXRJB-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
1.70
ALogP
5
HBA
2
HBD
105.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.74 | 6.74 | 181.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.43 | 6.43 | 374.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.39 | 6.39 | 409.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 8.9 | nM | 8.05 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... | 26233435 |
| Carbonic anhydrase 12 | Ki | = | 181.0 | nM | 6.74 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped fl... | 26233435 |
| Carbonic anhydrase 1 | Ki | = | 374.0 | nM | 6.43 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... | 26233435 |
| Carbonic anhydrase 9 | Ki | = | 409.0 | nM | 6.39 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flo... | 26233435 |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 51000.0 | nM | 4.29 | PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26233435 | 10.1016/j.bmcl.2015.07.060 | Carbonic anhydrase 1 | 1 |
| 26233435 | 10.1016/j.bmcl.2015.07.060 | Carbonic anhydrase 2 | 1 |
| 26233435 | 10.1016/j.bmcl.2015.07.060 | Carbonic anhydrase 9 | 1 |
| 26233435 | 10.1016/j.bmcl.2015.07.060 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine