Compound Detail
CHEMBL180475
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Basic Information
| ChEMBL ID | CHEMBL180475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXNGFJDSVRPPCH-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
0.60
ALogP
4
HBA
1
HBD
78.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Kd 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory constant value for Carbonic anhydrase II in human determined in pH-sh... | 15771438 |
| Carbonic anhydrase 2 | Kd | = | 140.0 | nM | 6.85 | Binding affinity to human CA2 by ThermoFluor assay | 16759092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771438 | 10.1021/jm040124c | Carbonic anhydrase 2 | 1 |
| 16759092 | 10.1021/jm058279n | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine