Compound Detail
CHEMBL4875463
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 | CHEMBL4875463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEUHUJQIFXSYGT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
1.68
ALogP
5
HBA
1
HBD
113.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.29 | 7.29 | 51.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.62 | 6.62 | 240.6 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.53 | 5.53 | 2938.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.8 | nM | 8.55 | Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye base... | 34216985 |
| Carbonic anhydrase 7 | Ki | = | 7.2 | nM | 8.14 | Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye base... | 34216985 |
| Carbonic anhydrase 1 | Ki | = | 51.9 | nM | 7.29 | Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye base... | 34216985 |
| Carbonic anhydrase 12 | Ki | = | 240.6 | nM | 6.62 | Inhibition of full length human CA12 incubated for 15 mins by phenol red dye bas... | 34216985 |
| Carbonic anhydrase 9 | Ki | = | 2938.0 | nM | 5.53 | Inhibition of full length human CA9 incubated for 15 mins by phenol red dye base... | 34216985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 1 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 2 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 7 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 9 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine