Compound Detail
CHEMBL5596377
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CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC3CCOCC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5596377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHANRLSFLMVNPQ-YFXFWNCGSA-N |
4
Targets
4
Activities
1
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
727.0
MW (Da)
7.42
ALogP
7
HBA
2
HBD
113.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| Histone-lysine N-methyltransferase EZH1 CHEMBL2189116 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 125665.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 112482.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 41440.7 | ng.hr.mL-1 | Mus musculus |
| CL | 4.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.667 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.333 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 20.59 | ug.mL-1 | Mus musculus |
| Cmax | 7.414 | ug.mL-1 | Mus musculus |
| F | 32.9 | % | Mus musculus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as subs... | 39196854 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of MAO-A (unknown origin) | 39196854 |
| Histone-lysine N-methyltransferase EZH1 | IC50 | = | 2160.0 | nM | 5.67 | Inhibition of EZH1 (unknown origin) | 39196854 |
| Unchecked | IC50 | = | 16600.0 | nM | 4.78 | Inhibition of LSD2 (unknown origin) | 39196854 |
Literature References
Data from ChEMBL 36 via Core Engine