Compound Detail
CHEMBL4443442
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Basic Information
| ChEMBL ID | CHEMBL4443442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZSFZSCNTDEVRV-UWVGGRQHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
178.2
MW (Da)
1.26
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.48 | 5.855 | 330.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.19 | 4.19 | 64710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-m... | - |
| Cytochrome P450 2A6 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 3A4 | IC50 | = | 64710.0 | nM | 4.19 | Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... | - |
Data from ChEMBL 36 via Core Engine