Compound Detail
CHEMBL3354136
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Basic Information
| ChEMBL ID | CHEMBL3354136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWHYVLJBLOXGJG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.9
MW (Da)
1.22
ALogP
5
HBA
3
HBD
135.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.28 | 7.28 | 52.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.1 | 7.1 | 78.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3.7 | nM | 8.43 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 25310626 |
| Carbonic anhydrase 12 | Ki | = | 5.1 | nM | 8.29 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 25310626 |
| Carbonic anhydrase 1 | Ki | = | 52.8 | nM | 7.28 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 25310626 |
| Carbonic anhydrase 9 | Ki | = | 78.9 | nM | 7.1 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 25310626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25310626 | 10.1021/jm501314c | Carbonic anhydrase 1 | 1 |
| 25310626 | 10.1021/jm501314c | Carbonic anhydrase 12 | 1 |
| 25310626 | 10.1021/jm501314c | Carbonic anhydrase 9 | 1 |
| 25310626 | 10.1021/jm501314c | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine