Compound Detail
CHEMBL3785289
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Basic Information
| ChEMBL ID | CHEMBL3785289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUTOWHVJOWFFPO-VKAVYKQESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
1.34
ALogP
6
HBA
1
HBD
136.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL6185 | Ki | 7.79 | 7.79 | 16.3 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 7.66 | 7.66 | 21.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.84 | 6.84 | 146.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 16.3 | nM | 7.79 | Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase | Ki | = | 21.7 | nM | 7.66 | Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase 2 | Ki | = | 101.0 | nM | 7.0 | Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia co... | 26951893 |
| Carbonic anhydrase 1 | Ki | = | 146.0 | nM | 6.84 | 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 1 | 1 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine