Compound Detail
CHEMBL178852
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL178852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STYQHICBPYRHQK-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
236.1
MW (Da)
1.10
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 7.85 | 6.905 | 14.1 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Carbonic anhydrase 2 CHEMBL1697676 | Ki | 6.21 | 6.21 | 612.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.19 | 6.055 | 650.0 | 2 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.05 | 6.05 | 894.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 14.13 | nM | 7.85 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | Ki | = | 81.0 | nM | 7.09 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... | 22424239 |
| Carbonic anhydrase 2 | Ki | = | 612.0 | nM | 6.21 | Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for... | 22424239 |
| Unchecked | Ki | = | 650.0 | nM | 6.19 | Inhibition of GST-tagged Malassezia globosa ATCC 96807/CBS 7966 MG-CA expressed ... | 22424239 |
| Carbonic anhydrase | Ki | = | 894.0 | nM | 6.05 | Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10... | 22424239 |
| Carbonic anhydrase 2 | Ki | = | 1096.48 | nM | 5.96 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Unchecked | Ki | = | 1202.26 | nM | 5.92 | Inhibitory activity against carbonic anhydrase | 15482943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 22424239 | 10.1021/jm300203r | Carbonic anhydrase 2 | 2 |
| 22424239 | 10.1021/jm300203r | NON-PROTEIN TARGET | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | Unchecked | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | ADMET | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | No relevant target | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | ADMET | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | Unchecked | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | No relevant target | 1 |
| 19320487 | 10.1021/jm801475n | Unchecked | 1 |
| 22424239 | 10.1021/jm300203r | Carbonic anhydrase | 1 |
| 22424239 | 10.1021/jm300203r | Unchecked | 1 |
| 22424239 | 10.1021/jm300203r | Malassezia furfur | 1 |
| 22424239 | 10.1021/jm300203r | Malassezia pachydermatis | 1 |
| 30860382 | 10.1021/acs.jmedchem.9b00304 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine