Compound Detail
CHEMBL4287699
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Basic Information
| ChEMBL ID | CHEMBL4287699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBWGKDULZVJAOP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.3
MW (Da)
1.59
ALogP
6
HBA
4
HBD
164.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.68 | 5.68 | 2103.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.6 | 5.6 | 2493.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human CA12 assessed as enzyme inhibitor complex formation preincub... | 29962205 |
| Carbonic anhydrase 9 | Ki | = | 13.9 | nM | 7.86 | Inhibition of human CA9 assessed as enzyme inhibitor complex formation preincuba... | 29962205 |
| Carbonic anhydrase 2 | Ki | = | 2103.1 | nM | 5.68 | Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincuba... | 29962205 |
| Carbonic anhydrase 1 | Ki | = | 2493.0 | nM | 5.6 | Inhibition of human CA1 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