Compound Detail
CHEMBL4215693
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Basic Information
| ChEMBL ID | CHEMBL4215693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQPLHJZNDBABJX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
3.53
ALogP
3
HBA
2
HBD
70.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.35 | 5.35 | 4510.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.27 | 5.27 | 5330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 340.0 | nM | 6.47 | Inhibition of recombinant human carbonic anhydrase 12 catalytic domain preincuba... | 28947941 |
| Carbonic anhydrase 9 | Ki | = | 4510.0 | nM | 5.35 | Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubat... | 28947941 |
| Carbonic anhydrase 2 | Ki | = | 4700.0 | nM | 5.33 | Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated fo... | 28947941 |
| Carbonic anhydrase 1 | Ki | = | 5330.0 | nM | 5.27 | Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated fo... | 28947941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28947941 | 10.1021/acsmedchemlett.7b00229 | Carbonic anhydrase 2 | 1 |
| 28947941 | 10.1021/acsmedchemlett.7b00229 | Carbonic anhydrase 1 | 1 |
| 28947941 | 10.1021/acsmedchemlett.7b00229 | Carbonic anhydrase 9 | 1 |
| 28947941 | 10.1021/acsmedchemlett.7b00229 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine