Compound Detail
CHEMBL4463477
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 | CHEMBL4463477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPXFMWNESIFCEA-VURMDHGXSA-N |
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
2.45
ALogP
5
HBA
3
HBD
112.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
EC50 1 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.94 | 8.94 | 1.1 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.37 | 4.37 | 43200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 3.025 | hr | Homo sapiens |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1.15 | nM | 8.94 | Negative chronotropic activity in Wistar rat neonatal cardiomyocytes assessed as... | 31693857 |
| Cytochrome P450 2C19 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human CYP2C19 by fluorescence method | 31693857 |
| Cytochrome P450 3A4 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of recombinant human CYP3A4 expressed in supersomes using 7-benzyloxy... | 31693857 |
| Cytochrome P450 2C9 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of human CYP2C9 by fluorescence method | 31693857 |
| Cytochrome P450 2D6 | IC50 | = | 43200.0 | nM | 4.37 | Inhibition of human CYP2D6 by fluorescence method | 31693857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31693857 | 10.1021/acs.jmedchem.9b00952 | ADMET | 10 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Unchecked | 3 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | No relevant target | 3 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Bifunctional epoxide hydrolase 2 | 2 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Epoxide hydrolase 1/Bifunctional epoxide hydrolase 2 | 2 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 | 2 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 1A2 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 2B6 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 2C8 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 2C9 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 2C19 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 2D6 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 3A4 | 1 |
| 31693857 | 10.1021/acs.jmedchem.9b00952 | Cytochrome P450 2J2 | 1 |
Data from ChEMBL 36 via Core Engine