Compound Detail
CHEMBL4104834
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Basic Information
| ChEMBL ID | CHEMBL4104834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMBOZYNUDMFIIW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
1.12
ALogP
5
HBA
4
HBD
125.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.68 | 7.68 | 20.8 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.57 | 7.57 | 26.9 | 1 |
| Carbonic anhydrase-related protein 11 CHEMBL2420 | Ki | 7.34 | 7.34 | 45.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.24 | 7.24 | 57.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 20.8 | nM | 7.68 | Inhibition of recombinant human membrane bound carbonic anhydrase 9 expressed in... | 28545816 |
| Carbonic anhydrase 2 | Ki | = | 26.9 | nM | 7.57 | Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Esch... | 28545816 |
| Carbonic anhydrase-related protein 11 | Ki | = | 45.5 | nM | 7.34 | Inhibition of recombinant human membrane bound carbonic anhydrase 11 expressed i... | 28545816 |
| Carbonic anhydrase 1 | Ki | = | 57.6 | nM | 7.24 | Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Esch... | 28545816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28545816 | 10.1016/j.bmc.2017.05.029 | Carbonic anhydrase 1 | 1 |
| 28545816 | 10.1016/j.bmc.2017.05.029 | Carbonic anhydrase 2 | 1 |
| 28545816 | 10.1016/j.bmc.2017.05.029 | Carbonic anhydrase 9 | 1 |
| 28545816 | 10.1016/j.bmc.2017.05.029 | Carbonic anhydrase-related protein 11 | 1 |
Data from ChEMBL 36 via Core Engine