Compound Detail
CHEMBL42428
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL42428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URRYDXXEGGXDQJ-AATRIKPKSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.94
ALogP
3
HBA
0
HBD
18.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1B1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant human CYP1B1 expressed in Escherichia coli membranes c... | 30613334 |
| Cytochrome P450 1A2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1A2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human CYP1A2 expressed in Escherichia coli membranes c... | 30613334 |
| Cytochrome P450 1A1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1A1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of recombinant human CYP1A1 expressed in Escherichia coli membranes c... | 30613334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Unchecked | 3 |
| 11754588 | 10.1021/jm010298j | ADMET | 2 |
| 18849164 | 10.1016/j.bmcl.2008.09.085 | Staphylococcus aureus | 2 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A1 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A2 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1B1 | 1 |
| 14552759 | 10.1016/j.bmcl.2003.08.013 | RAW264.7 | 1 |
| 18849164 | 10.1016/j.bmcl.2008.09.085 | Mycolicibacterium smegmatis | 1 |
| 18849164 | 10.1016/j.bmcl.2008.09.085 | Escherichia coli | 1 |
| 18849164 | 10.1016/j.bmcl.2008.09.085 | Bacillus cereus | 1 |
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Cytochrome P450 1A2 | 1 |
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Cytochrome P450 1A1 | 1 |
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine