Compound Detail
CHEMBL54235
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 | CHEMBL54235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDGARKQKVIALBL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
0.23
ALogP
5
HBA
3
HBD
149.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.51 | 5.51 | 3053.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 10.0 | nM | 8.0 | Binding affinity against human carbonic anhydrase II (hCA -II) | 11425561 |
| Carbonic anhydrase 4 | Ki | = | 25.0 | nM | 7.6 | Compound was evaluated for binding affinity against bovine carbonic anhydrase IV... | 11425561 |
| Carbonic anhydrase 1 | Ki | = | 38.0 | nM | 7.42 | Binding affinity against human carbonic anhydrase I (hCA I) | 11425561 |
| Unchecked | Ki | = | 3053.0 | nM | 5.51 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 18805693 |
| Unchecked | Ki | = | 3053.0 | nM | 5.51 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 25466203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 1 | 1 |
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 2 | 1 |
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 4 | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Unchecked | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Plasmodium falciparum | 1 |
| 25466203 | 10.1016/j.bmcl.2014.10.089 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine