Compound Detail
CHEMBL4748722
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Basic Information
| ChEMBL ID | CHEMBL4748722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRSFZRQSHCURRA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
4.42
ALogP
7
HBA
1
HBD
99.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.32 | 7.32 | 47.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect ... | 31945665 |
| Cytochrome P450 1A2 | IC50 | = | 47.8 | nM | 7.32 | Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect ... | 31945665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945665 | 10.1016/j.ejmech.2019.112028 | Cytochrome P450 1B1 | 1 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Cytochrome P450 1A2 | 1 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine