Compound Detail
CHEMBL386250
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL386250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDQZVKVIYAPRON-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
3.42
ALogP
1
HBA
0
HBD
0.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.48
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | Ki | 5.01 | 5.01 | 9700.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.533 | hr | Mus musculus |
| T1/2 | 5.25 | hr | Homo sapiens |
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 3300.0 | nM | 5.48 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2E1 | Ki | = | 9700.0 | nM | 5.01 | Inhibition of human CYP2E1 | 17125252 |
| Cytochrome P450 2A6 | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2B6 | Ki | = | 14000.0 | nM | 4.85 | Inhibition of human CYP2B6 | 17125252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125252 | 10.1021/jm060519r | ADMET | 6 |
| 17125252 | 10.1021/jm060519r | Mus musculus | 1 |
| 17125252 | 10.1021/jm060519r | Liver microsomes | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2A6 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 3A4 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2E1 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2C9 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2C19 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2D6 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2B6 | 1 |
Data from ChEMBL 36 via Core Engine