Compound Detail
CHEMBL4078596
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Basic Information
| ChEMBL ID | CHEMBL4078596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISJWIYIDVJBCDZ-OKILXGFUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
0.83
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.31 | 7.31 | 49.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.53 | 6.53 | 296.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.01 | 6.01 | 973.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.0 | nM | 8.3 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 1 | Ki | = | 49.2 | nM | 7.31 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 9 | Ki | = | 296.0 | nM | 6.53 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 4 | Ki | = | 973.0 | nM | 6.01 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior... | 28161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 2 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 1 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 4 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine