Compound Detail
CHEMBL3220145
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Basic Information
| ChEMBL ID | CHEMBL3220145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJNSWWZMUSVXEE-AATRIKPKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 8.05 | 8.05 | 8.8 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.69 | 6.69 | 204.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 8.81 | nM | 8.05 | Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ... | - |
| Cytochrome P450 1A2 | IC50 | = | 204.0 | nM | 6.69 | Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ... | - |
| Cytochrome P450 1B1 | IC50 | = | 222.0 | nM | 6.65 | Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00242A | Unchecked | 2 |
| - | 10.1039/C0MD00242A | Cytochrome P450 1B1 | 1 |
| - | 10.1039/C0MD00242A | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C0MD00242A | Cytochrome P450 1A1 | 1 |
Data from ChEMBL 36 via Core Engine