Compound Detail
CHEMBL158007
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Basic Information
| ChEMBL ID | CHEMBL158007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFKNPGTWLJFDKJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
5.64
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2B1 CHEMBL3335 | IC50 | 4.82 | 4.82 | 15000.0 | 2 |
| Cytochrome P450 1A1 CHEMBL2922 | IC50 | 4.75 | 4.75 | 17782.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2B1 | IC50 | = | 15135.61 | nM | 4.82 | Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic micro... | 7120277 |
| Cytochrome P450 2B1 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats | 7097715 |
| Cytochrome P450 1A1 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats | 7097715 |
| Cytochrome P450 1A1 | IC50 | = | 17782.79 | nM | 4.75 | Inhibition of Aryl hydrocarbon hydroxylase 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