Compound Detail
CHEMBL5410162
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
COc1cc2c(NCc3c(C)cc(C)[nH]c3=O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5410162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVWPNABDQLFDLZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
15
PK Parameters
15
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
4.66
ALogP
8
HBA
2
HBD
95.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1940.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5352.73 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2476.02 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11389.71 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.15 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 59.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2488.05 | nM | Rattus norvegicus |
| Cmax | 5719.83 | nM | Rattus norvegicus |
| F | 91.97 | % | Rattus norvegicus |
| T1/2 | 3.47 | hr | Rattus norvegicus |
| T1/2 | 4.02 | hr | Rattus norvegicus |
| Tmax | 0.17 | hr | Rattus norvegicus |
| Tmax | 0.69 | hr | Rattus norvegicus |
| Vd | 4.543 | L.kg-1 | Rattus norvegicus |
| Vd | 17.52 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human recombinant EHMT2 G9a using SAM as substrate incubated for 1... | 37021456 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 4.35 | nM | 8.36 | Inhibition of human EZH2 using SAM as substrate incubated for 1 hr by microplate... | 37021456 |
Literature References
Data from ChEMBL 36 via Core Engine