Compound Detail
CHEMBL5087757
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Basic Information
| ChEMBL ID | CHEMBL5087757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMTZYEHOLZSQKH-RXMQYKEDSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.1
MW (Da)
2.10
ALogP
4
HBA
3
HBD
88.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUClast | 652.0 | nmol/hr/L | Rattus norvegicus |
| CL | 0.0371 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 53.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 271.0 | nM | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| MRT | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 9.0 | nM | 8.05 | Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... | 34028270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34028270 | 10.1021/acs.jmedchem.1c00343 | ADMET | 7 |
| 34028270 | 10.1021/acs.jmedchem.1c00343 | Cystic fibrosis transmembrane conductance regulator | 2 |
| 34028270 | 10.1021/acs.jmedchem.1c00343 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine