Compound Detail
CHEMBL178547
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Basic Information
| ChEMBL ID | CHEMBL178547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJFOVAJRFITZIG-KPKJPENVSA-N |
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
2.15
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.37
Ki 2 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.15 | 6.15 | 710.0 | 2 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.37 | 4.725 | 4240.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.06 | 4.06 | 86200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 710.0 | nM | 6.15 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | Ki | = | 710.0 | nM | 6.15 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
| Cytochrome P450 2A6 | IC50 | = | 4240.0 | nM | 5.37 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2A6 | IC50 | = | 82300.0 | nM | 4.08 | Inhibitory concentration value against human cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2C9 | IC50 | = | 86200.0 | nM | 4.06 | Inhibitory concentration against human cytochrome P-450 2C9 | 15634016 |
| Cytochrome P450 2C9 | IC50 | = | 86200.0 | nM | 4.06 | Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | ADMET | 6 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 2 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 3A4 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2E1 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2B6 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2C9 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2C19 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine