Compound Detail
CHEMBL12569
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Basic Information
| ChEMBL ID | CHEMBL12569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRKHXHCQOKFTCB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1204680 |
| Active Moiety | CHEMBL1204680 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
116.2
MW (Da)
1.51
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.99 | 4.985 | 10200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 10200.0 | nM | 4.99 | Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl... | 21402476 |
| Unchecked | Ki | = | 10400.0 | nM | 4.98 | Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO... | 21402476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Unchecked | 4 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 1 | 1 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine