Compound Detail
CHEMBL1257047
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Basic Information
| ChEMBL ID | CHEMBL1257047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJNFVCAHHFNREI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
4.42
ALogP
7
HBA
0
HBD
84.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 5.66 | 5.6 | 2187.8 | 3 |
| Unchecked CHEMBL612545 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 2200.0 | nM | 5.66 | Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells inc... | 26561003 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 2187.76 | nM | 5.66 | Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human C... | 29272749 |
| Unchecked | EC50 | = | 3300.0 | nM | 5.48 | Corrector activity at mouse CFTR F508del mutant expressed in NIH/3T3 preincubate... | 31326599 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 3300.0 | nM | 5.48 | Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells | 38194776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26561003 | 10.1021/acs.jmedchem.5b00771 | Cystic fibrosis transmembrane conductance regulator | 4 |
| 19966789 | 10.1038/nchembio.275 | Histone deacetylase 7 | 1 |
| 26561003 | 10.1021/acs.jmedchem.5b00771 | No relevant target | 1 |
| 26561003 | 10.1021/acs.jmedchem.5b00771 | ADMET | 1 |
| 26561003 | 10.1021/acs.jmedchem.5b00771 | Cytochrome P450 3A4 | 1 |
| 29272749 | 10.1016/j.ejmech.2017.12.030 | Cystic fibrosis transmembrane conductance regulator | 1 |
| 31326599 | 10.1016/j.ejmech.2019.07.037 | Unchecked | 1 |
| 38194776 | 10.1016/j.ejmech.2023.116120 | Cystic fibrosis transmembrane conductance regulator | 1 |
Data from ChEMBL 36 via Core Engine