Compound Detail
CHEMBL385008
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Basic Information
| ChEMBL ID | CHEMBL385008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTHCSWRZZBYQIQ-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
174.2
MW (Da)
0.93
ALogP
3
HBA
2
HBD
67.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.52
IC50 3 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.24 | 6.23 | 580.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 4.62 | 4.62 | 24200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 4.53 | 4.53 | 29800.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | Ki | 4.48 | 4.48 | 33200.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | Ki | 4.38 | 4.38 | 41400.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.18 | 4.18 | 66400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.817 | hr | Mus musculus |
| T1/2 | 3.967 | 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 | = | 300.0 | nM | 6.52 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2A6 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2A6 | IC50 | = | 600.0 | nM | 6.22 | Inhibition Assay: To gain insight into the selectivity of the synthetic compound... | - |
| Cytochrome P450 2C9 | Ki | = | 24200.0 | nM | 4.62 | Inhibition of human CYP2C9 | 17125252 |
| Cytochrome P450 2D6 | Ki | = | 29800.0 | nM | 4.53 | Inhibition of human CYP2D6 | 17125252 |
| Cytochrome P450 2B6 | Ki | = | 33200.0 | nM | 4.48 | Inhibition of human CYP2B6 | 17125252 |
| Cytochrome P450 2C19 | Ki | = | 41400.0 | nM | 4.38 | Inhibition of human CYP2C19 | 17125252 |
| Cytochrome P450 2B6 | IC50 | = | 66400.0 | nM | 4.18 | 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 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