Compound Detail
CHEMBL214745
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Basic Information
| ChEMBL ID | CHEMBL214745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGDACHDXSPSRPW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
1.60
ALogP
4
HBA
3
HBD
89.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.54 | 7.54 | 29.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.07 | 7.07 | 85.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 9 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human carbonic anhydrase 9 by stopped flow technique | 18348513 |
| Carbonic anhydrase 2 | Ki | = | 29.0 | nM | 7.54 | Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 2 | Ki | = | 29.0 | nM | 7.54 | Inhibition of human carbonic anhydrase 2 by stopped flow technique | 18348513 |
| Carbonic anhydrase 1 | Ki | = | 85.0 | nM | 7.07 | Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 1 | Ki | = | 85.0 | nM | 7.07 | Inhibition of human carbonic anhydrase 1 by stopped flow technique | 18348513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18348513 | 10.1021/jm701526d | Unchecked | 2 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrases; II & IX | 1 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrase 9 | 1 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrase 2 | 1 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrase 1 | 1 |
| 18348513 | 10.1021/jm701526d | Carbonic anhydrase 1 | 1 |
| 18348513 | 10.1021/jm701526d | Carbonic anhydrase 2 | 1 |
| 18348513 | 10.1021/jm701526d | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine