Compound Detail
CHEMBL2018915
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Basic Information
| ChEMBL ID | CHEMBL2018915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEFRKYNZBGSTRS-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.86
ALogP
3
HBA
1
HBD
37.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.92
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.01 | 5.01 | 9730.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.8 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 22239545 |
| Cytochrome P450 2C19 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein... | 22239545 |
| Cytochrome P450 2C19 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate... | 22239545 |
| Cytochrome P450 2C9 | IC50 | = | 9730.0 | nM | 5.01 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 22239545 |
| Cytochrome P450 2B6 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... | 22239545 |
| Cytochrome P450 2C8 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... | 22239545 |
| Cytochrome P450 2E1 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... | 22239545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22239545 | 10.1021/jm201346g | Liver microsomes | 3 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 2C19 | 2 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 1A2 | 1 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 2B6 | 1 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 2C8 | 1 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 2C9 | 1 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 2D6 | 1 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 2E1 | 1 |
| 22239545 | 10.1021/jm201346g | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine