Compound Detail
CHEMBL4287685
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Basic Information
| ChEMBL ID | CHEMBL4287685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOOIXMLDMFUMAW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
2.34
ALogP
4
HBA
4
HBD
121.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.42 | 6.42 | 377.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.9 | 5.9 | 1253.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 2.9 | nM | 8.54 | Inhibition of human CA9 assessed as enzyme inhibitor complex formation preincuba... | 29962205 |
| Carbonic anhydrase 12 | Ki | = | 7.1 | nM | 8.15 | Inhibition of human CA12 assessed as enzyme inhibitor complex formation preincub... | 29962205 |
| Carbonic anhydrase 1 | Ki | = | 377.1 | nM | 6.42 | Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincuba... | 29962205 |
| Carbonic anhydrase 2 | Ki | = | 1253.5 | nM | 5.9 | Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincuba... | 29962205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29962205 | 10.1021/acs.jmedchem.8b00770 | Carbonic anhydrase 1 | 1 |
| 29962205 | 10.1021/acs.jmedchem.8b00770 | Carbonic anhydrase 2 | 1 |
| 29962205 | 10.1021/acs.jmedchem.8b00770 | Carbonic anhydrase 9 | 1 |
| 29962205 | 10.1021/acs.jmedchem.8b00770 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine