Compound Detail
CHEMBL3785153
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 | CHEMBL3785153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRSTYYOHZLYFMW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
301.3
MW (Da)
1.41
ALogP
4
HBA
2
HBD
101.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL6185 | Ki | 7.18 | 7.18 | 66.5 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.87 | 6.87 | 136.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.14 | 6.14 | 728.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.09 | 6.09 | 816.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 66.5 | nM | 7.18 | Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase | Ki | = | 136.0 | nM | 6.87 | Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase 2 | Ki | = | 728.0 | nM | 6.14 | Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia co... | 26951893 |
| Carbonic anhydrase 1 | Ki | = | 816.0 | nM | 6.09 | Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia co... | 26951893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26951893 | 10.1016/j.bmc.2016.02.036 | Unchecked | 3 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase | 2 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 2 | 1 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine