Compound Detail
CHEMBL4471264
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 | CHEMBL4471264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIMLKZKPNALXKK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4594851 |
| Active Moiety | CHEMBL4594851 |
9
Targets
9
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
3.25
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.45 | 4.45 | 35820.0 | 1 |
| Cytochrome P450 3A CHEMBL2364675 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.44 | 4.44 | 36420.0 | 1 |
| HFL1 CHEMBL612547 | IC50 | 4.44 | 4.44 | 36540.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.44 | 4.44 | 36020.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.4 | 4.4 | 39640.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.37 | 4.37 | 42400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18460.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8920.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7610.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7020.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.42 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1580.82 | nM | Rattus norvegicus |
| F | 63.6 | % | Rattus norvegicus |
| T1/2 | 21.6 | hr | Rattus norvegicus |
| T1/2 | 7.06 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | IC50 | = | 84.0 | nM | 7.08 | Inhibition of PDK4 (unknown origin) | 30623649 |
| Cytochrome P450 1A2 | IC50 | = | 16300.0 | nM | 4.79 | Inhibition of CYP1A2 in human liver microsomes assessed as reduction in phenacet... | 30623649 |
| L929 | IC50 | = | 35820.0 | nM | 4.45 | Cytotoxicity against mouse L929 cells | 30623649 |
| CHO-K1 | IC50 | = | 36020.0 | nM | 4.44 | Cytotoxicity against CHOK1 cells | 30623649 |
| HFL1 | IC50 | = | 36540.0 | nM | 4.44 | Cytotoxicity against HFL1 cells | 30623649 |
| Vero | IC50 | = | 36420.0 | nM | 4.44 | Cytotoxicity against African green monkey Vero cells | 30623649 |
| Cytochrome P450 3A | IC50 | = | 36600.0 | nM | 4.44 | Inhibition of CYP3A in human liver microsomes assessed as reduction in midazolam... | 30623649 |
| NIH3T3 | IC50 | = | 39640.0 | nM | 4.4 | Cytotoxicity against mouse NIH/3T3 cells | 30623649 |
| Cytochrome P450 2C19 | IC50 | = | 42400.0 | nM | 4.37 | Inhibition of CYP2C19 in human liver microsomes assessed as reduction in omepraz... | 30623649 |
Literature References
Data from ChEMBL 36 via Core Engine