Compound Detail
CHEMBL2347754
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Basic Information
| ChEMBL ID | CHEMBL2347754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGCHHBNZVHGDCN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
3.87
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl e... | 23600958 |
| Cytochrome P450 1A2 | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl... | 23600958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 2B6 | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 2A6 | 1 |
| 23600958 | 10.1021/jm4003654 | ADMET | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 1B1 | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 1A2 | 1 |
| 23600958 | 10.1021/jm4003654 | Cytochrome P450 1A1 | 1 |
Data from ChEMBL 36 via Core Engine