Compound Detail
CHEMBL4174345
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Basic Information
| ChEMBL ID | CHEMBL4174345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQFXPLLCLGDLAP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4299816 |
| Active Moiety | CHEMBL4299816 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
0.33
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.35 | 7.35 | 44.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.32 | 7.32 | 47.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.81 | 6.81 | 155.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.46 | 6.46 | 350.4 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 4.98 | 4.98 | 10471.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 44.4 | nM | 7.35 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 29851481 |
| Carbonic anhydrase 9 | Ki | = | 47.6 | nM | 7.32 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 2 | Ki | = | 155.5 | nM | 6.81 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 1 | Ki | = | 350.4 | nM | 6.46 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 29851481 |
| Beta-1 adrenergic receptor | Ki | = | 10471.29 | nM | 4.98 | Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell mem... | 29851481 |
| Beta-2 adrenergic receptor | Ki | = | 31622.78 | nM | 4.5 | Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell mem... | 29851481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Oryctolagus cuniculus | 4 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 1 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 2 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 9 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 12 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Beta-1 adrenergic receptor | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine