Compound Detail
CHEMBL196677
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Basic Information
| ChEMBL ID | CHEMBL196677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGRJTUBHPOOWDU-LLVKDONJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
0.56
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 31.0 | nM | 7.51 | Inhibition of catalytic domain of human recombinant carbonic anhydrase IX | 16134940 |
| Carbonic anhydrase 2 | Ki | = | 40.0 | nM | 7.4 | Inhibition of cloned human carbonic anhydrase II | 16134940 |
| D(2) dopamine receptor | Ki | = | 2700.0 | nM | 5.57 | Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligan... | 1825115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3761301 | 10.1021/jm00160a003 | Carbonic anhydrase | 4 |
| 1825115 | 10.1021/jm00105a041 | D(2) dopamine receptor | 1 |
| 1825115 | 10.1021/jm00105a041 | Mus musculus | 1 |
| 1825115 | 10.1021/jm00105a041 | Dopamine receptor | 1 |
| 16134940 | 10.1021/jm050333c | Carbonic anhydrase 2 | 1 |
| 16134940 | 10.1021/jm050333c | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine