Compound Detail
CHEMBL217125
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Basic Information
| ChEMBL ID | CHEMBL217125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQTBIZDUNOAXTD-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
1.20
ALogP
4
HBA
1
HBD
64.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.4
IC50 3 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.13 | 6.115 | 740.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 4.84 | 4.84 | 14500.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | Ki | 4.56 | 4.56 | 27500.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | Ki | 4.47 | 4.47 | 33700.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | Ki | 4.41 | 4.41 | 38900.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.17 | 4.17 | 67400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.417 | hr | Mus musculus |
| T1/2 | 6.683 | hr | Homo sapiens |
| T1/2 | 6.667 | hr | 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 | = | 400.0 | nM | 6.4 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2A6 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2A6 | IC50 | = | 800.0 | nM | 6.1 | Inhibition Assay: To gain insight into the selectivity of the synthetic compound... | - |
| Cytochrome P450 2C9 | Ki | = | 14500.0 | nM | 4.84 | Inhibition of human CYP2C9 | 17125252 |
| Cytochrome P450 2C19 | Ki | = | 27500.0 | nM | 4.56 | Inhibition of human CYP2C19 | 17125252 |
| Cytochrome P450 2B6 | Ki | = | 33700.0 | nM | 4.47 | Inhibition of human CYP2B6 | 17125252 |
| Cytochrome P450 2E1 | Ki | = | 38900.0 | nM | 4.41 | Inhibition of human CYP2E1 | 17125252 |
| Cytochrome P450 2B6 | IC50 | = | 67400.0 | nM | 4.17 | Inhibition Assay: To gain insight into the selectivity of the synthetic compound... | - |
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 2E1 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2C9 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 3A4 | 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