Compound Detail
CHEMBL345675
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Basic Information
| ChEMBL ID | CHEMBL345675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJRKURJUHLRUPD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
4.08
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2922 | IC50 | 4.62 | 4.62 | 23988.3 | 2 |
| Cytochrome P450 2B1 CHEMBL3335 | IC50 | 4.59 | 4.585 | 25704.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats | 7097715 |
| Cytochrome P450 1A1 | IC50 | = | 23988.33 | nM | 4.62 | Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats | 7097715 |
| Cytochrome P450 2B1 | IC50 | = | 25703.96 | nM | 4.59 | Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic micro... | 7120277 |
| Cytochrome P450 2B1 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats | 7097715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7097715 | 10.1021/jm00348a003 | Cytochrome P450 1A1 | 3 |
| 7120277 | 10.1021/jm00350a002 | Cytochrome P450 2B1 | 1 |
| 7120277 | 10.1021/jm00350a002 | No relevant target | 1 |
| 7097715 | 10.1021/jm00348a003 | Cytochrome P450 2B1 | 1 |
| 7097715 | 10.1021/jm00348a003 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine