Compound Detail
CHEMBL215174
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Basic Information
| ChEMBL ID | CHEMBL215174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UITMTMQMFFBLFB-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
249.4
MW (Da)
3.82
ALogP
4
HBA
0
HBD
26.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2E1 CHEMBL5281 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 4.86 | 4.86 | 13900.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 4.42 | 4.42 | 38400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 1.533 | hr | Homo sapiens |
| T1/2 | 0.6883 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2E1 | Ki | = | 600.0 | nM | 6.22 | Inhibition of human CYP2E1 | 17125252 |
| Cytochrome P450 2C19 | Ki | = | 700.0 | nM | 6.16 | Inhibition of human CYP2C19 | 17125252 |
| Cytochrome P450 3A4 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human CYP3A4 | 17125252 |
| Cytochrome P450 2C9 | Ki | = | 1300.0 | nM | 5.89 | Inhibition of human CYP2C9 | 17125252 |
| Cytochrome P450 2B6 | Ki | = | 5300.0 | nM | 5.28 | Inhibition of human CYP2B6 | 17125252 |
| Cytochrome P450 2A6 | Ki | = | 13900.0 | nM | 4.86 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2D6 | Ki | = | 38400.0 | nM | 4.42 | Inhibition of human CYP2D6 | 17125252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125252 | 10.1021/jm060519r | ADMET | 6 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2A6 | 3 |
| 17125252 | 10.1021/jm060519r | Mus musculus | 1 |
| 17125252 | 10.1021/jm060519r | Liver microsomes | 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