Compound Detail
CHEMBL4762561
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 | CHEMBL4762561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWLBRDPBOUDNES-QZQOTICOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.10
ALogP
9
HBA
2
HBD
141.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.4 | 7.4 | 40.1 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.94 | 5.94 | 1154.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.1 | nM | 8.15 | Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... | 31972394 |
| Carbonic anhydrase 9 | Ki | = | 40.1 | nM | 7.4 | Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... | 31972394 |
| Carbonic anhydrase 12 | Ki | = | 59.0 | nM | 7.23 | Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... | 31972394 |
| Carbonic anhydrase 1 | Ki | = | 1154.0 | nM | 5.94 | Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... | 31972394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31972394 | 10.1016/j.ejmech.2019.112019 | Unchecked | 4 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 1 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 2 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 9 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 12 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine