Compound Detail
CHEMBL41028
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Basic Information
| ChEMBL ID | CHEMBL41028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZCOSCNPHJNQBP-OWOJBTEDSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
148.1
MW (Da)
-0.52
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.36 | 5.36 | 4410.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.15 | 5.15 | 7150.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.08 | 5.08 | 8280.0 | 1 |
| Carbonic anhydrase 2 CHEMBL1697676 | Ki | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 45.0 | nM | 7.35 | Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to subs... | 22901388 |
| Carbonic anhydrase 1 | Ki | = | 4410.0 | nM | 5.36 | Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to subs... | 22901388 |
| Carbonic anhydrase 9 | Ki | = | 6700.0 | nM | 5.17 | Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to subs... | 22901388 |
| Carbonic anhydrase 12 | Ki | = | 7150.0 | nM | 5.15 | Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to sub... | 22901388 |
| Unchecked | Ki | = | 8280.0 | nM | 5.08 | Inhibition of Candida albicans beta carbonic anhydrase NCE103 using CO2 as subst... | 22901388 |
| Carbonic anhydrase 2 | Ki | = | 10200.0 | nM | 4.99 | 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 |
| 10915054 | 10.1016/s0960-894x(00)00288-2 | Pancreatic alpha-amylase | 1 |
| 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 |
| 22901388 | 10.1016/j.bmcl.2012.07.094 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine