Compound Detail
CHEMBL178781
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Basic Information
| ChEMBL ID | CHEMBL178781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIGMADWICHWLTQ-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
159.2
MW (Da)
1.58
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.44
Ki 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.44 | 6.1433 | 360.0 | 3 |
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 4.24 | 4.24 | 57900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 170.0 | nM | 6.77 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-m... | - |
| Cytochrome P450 2A6 | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory concentration value against human cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2E1 | IC50 | = | 57900.0 | nM | 4.24 | Inhibitory concentration value against human cytochrome P-450 2E1 | 15634016 |
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