Compound Detail
CHEMBL4208348
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Basic Information
| ChEMBL ID | CHEMBL4208348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INKHICBXNDRPAY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.84
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.37 | 5.37 | 4310.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.16 | 5.16 | 6950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 470.0 | nM | 6.33 | Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubat... | 28947941 |
| Carbonic anhydrase 12 | Ki | = | 570.0 | nM | 6.24 | Inhibition of recombinant human carbonic anhydrase 12 catalytic domain preincuba... | 28947941 |
| Carbonic anhydrase 1 | Ki | = | 4310.0 | nM | 5.37 | Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated fo... | 28947941 |
| Carbonic anhydrase 2 | Ki | = | 6950.0 | nM | 5.16 | Inhibition of recombinant human full-length carbonic anhydrase 2 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 |
| 28947941 | 10.1021/acsmedchemlett.7b00229 | HEK293 | 1 |
| 28947941 | 10.1021/acsmedchemlett.7b00229 | PC-3 | 1 |
| 28947941 | 10.1021/acsmedchemlett.7b00229 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine