Compound Detail
CHEMBL177991
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Basic Information
| ChEMBL ID | CHEMBL177991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZCOBWKVDSSOBB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
4.01
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.03
EC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.73 | 7.73 | 18.7 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.44 | 7.44 | 36.4 | 1 |
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A1 | IC50 | = | 18.7 | nM | 7.73 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 36.4 | nM | 7.44 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 3500.0 | nM | 5.46 | Agonist activity at CFTR-deltaF508 mutant expressed in NIH3T3 cells assessed as ... | 18595696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18595696 | 10.1016/j.bmcl.2008.06.051 | Cystic fibrosis transmembrane conductance regulator | 5 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Unchecked | 2 |
| 15658870 | 10.1021/jm049526a | DNA-dependent protein kinase catalytic subunit | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine