Compound Detail
CHEMBL2070212
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Basic Information
| ChEMBL ID | CHEMBL2070212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDXYEGNVVCKOFJ-PFONDFGASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
2.81
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.38 | 5.38 | 4140.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.3 | 5.3 | 5030.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.09 | 5.09 | 8050.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.07 | 5.07 | 8440.0 | 1 |
| Carbonic anhydrase 2 CHEMBL1697676 | Ki | 5.0 | 5.0 | 10100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 49.0 | nM | 7.31 | Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to subs... | 22901388 |
| Carbonic anhydrase 2 | Ki | = | 4140.0 | nM | 5.38 | Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to subs... | 22901388 |
| Carbonic anhydrase 12 | Ki | = | 5030.0 | nM | 5.3 | Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to sub... | 22901388 |
| Carbonic anhydrase 9 | Ki | = | 8050.0 | nM | 5.09 | Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to subs... | 22901388 |
| Unchecked | Ki | = | 8440.0 | nM | 5.07 | Inhibition of Candida albicans beta carbonic anhydrase NCE103 using CO2 as subst... | 22901388 |
| Carbonic anhydrase 2 | Ki | = | 10100.0 | nM | 5.0 | Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as ... | 22901388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22901388 | 10.1016/j.bmcl.2012.07.094 | Carbonic anhydrase 2 | 2 |
| 22901388 | 10.1016/j.bmcl.2012.07.094 | Unchecked | 2 |
| 22901388 | 10.1016/j.bmcl.2012.07.094 | Carbonic anhydrase 1 | 1 |
| 22901388 | 10.1016/j.bmcl.2012.07.094 | Carbonic anhydrase 9 | 1 |
| 22901388 | 10.1016/j.bmcl.2012.07.094 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine