Compound Detail
CHEMBL2347912
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Basic Information
| ChEMBL ID | CHEMBL2347912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHJHYXAJAMTIKE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
3.57
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.25
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | Ki | = | 5.6 | nM | 8.25 | Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase act... | 26222195 |
| Cytochrome P450 1A2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl... | 23600958 |
| Cytochrome P450 1A2 | Ki | = | 14.0 | nM | 7.85 | Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase a... | 26222195 |
| Cytochrome P450 1A1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl e... | 23600958 |
| Cytochrome P450 1A1 | Ki | = | 110.0 | nM | 6.96 | Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase act... | 26222195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Unchecked | 2 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 2B6 | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 2A6 | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 1B1 | 1 |
| 23600958 | 10.1021/jm4003654 | ADMET | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 1A2 | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 1A1 | 1 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1A1 | 1 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1A2 | 1 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine