Compound Detail
CHEMBL4538817
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 | CHEMBL4538817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQZJFJAWNZWGRY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
1.51
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.57 | 7.57 | 27.2 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.45 | 7.45 | 35.9 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.15 | 6.15 | 705.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.16 | 5.16 | 6880.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.11 | 5.11 | 7697.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 27.2 | nM | 7.57 | Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins... | 27305384 |
| Carbonic anhydrase 12 | Ki | = | 35.9 | nM | 7.45 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped fl... | 27305384 |
| Carbonic anhydrase 7 | Ki | = | 705.0 | nM | 6.15 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flo... | 27305384 |
| Carbonic anhydrase 2 | Ki | = | 6880.0 | nM | 5.16 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... | 27305384 |
| Carbonic anhydrase 1 | Ki | = | 7697.0 | nM | 5.11 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... | 27305384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 1 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 2 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 7 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 12 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine