Compound Detail
CHEMBL4075348
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Basic Information
| ChEMBL ID | CHEMBL4075348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHTGYZMBQPXTCQ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
18
PK Parameters
12
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
2.41
ALogP
5
HBA
3
HBD
110.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 8.52 | 7.2433 | 3.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1540.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 68170.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 95.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 400.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 106.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 949975.6 | nM | Rattus norvegicus |
| Cmax | 13414459.15 | nM | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 1.84 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| Vd | 4.8 | L.kg-1 | Rattus norvegicus |
| Vd | 1.4 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 3.0 | nM | 8.52 | Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o ... | 29148763 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 181.0 | nM | 6.74 | Potentiation of CFTR G551D mutant in primary HBE cells assessed as increase in c... | 29148763 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 339.0 | nM | 6.47 | Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells inc... | 29148763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Cystic fibrosis transmembrane conductance regulator | 10 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Rattus norvegicus | 9 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | ADMET | 6 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Canis familiaris | 5 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | No relevant target | 2 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Homo sapiens | 2 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Cytochrome P450 2C9 | 1 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Cytochrome P450 2C19 | 1 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Cytochrome P450 1A2 | 1 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Cytochrome P450 2D6 | 1 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Cytochrome P450 3A4 | 1 |
| 29148763 | 10.1021/acs.jmedchem.7b01288 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine