Compound Detail
CHEMBL1089637
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Basic Information
| ChEMBL ID | CHEMBL1089637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGIKBEHQPSXRFZ-CHWFTXMASA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
-1.82
ALogP
7
HBA
5
HBD
142.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.92 | 7.86 | 12.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.2 | 6.14 | 630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 12.0 | nM | 7.92 | Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... | 20211561 |
| Carbonic anhydrase 2 | Ki | = | 16.0 | nM | 7.8 | Inhibition of human carbonic anhydrase II | 14684332 |
| Unchecked | Ki | = | 65.0 | nM | 7.19 | Inhibition of Brucella suis recombinant (6X)His tagged-beta carbonic anhydrase e... | 20211561 |
| Carbonic anhydrase 1 | Ki | = | 630.0 | nM | 6.2 | Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flo... | 20211561 |
| Carbonic anhydrase 1 | Ki | = | 840.0 | nM | 6.08 | Inhibition of human carbonic anhydrase I | 14684332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Unchecked | 3 |
| 14684332 | 10.1016/j.bmcl.2003.09.063 | Carbonic anhydrase 1 | 1 |
| 14684332 | 10.1016/j.bmcl.2003.09.063 | Carbonic anhydrase 2 | 1 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Carbonic anhydrase 1 | 1 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine