Compound Detail
CHEMBL3605455
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CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3605455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOGHJBSCCRITPR-LJQANCHMSA-N |
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
3.81
ALogP
5
HBA
2
HBD
104.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.0 | 8.3625 | 1.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 428.0 | mL.min-1.g-1 | Mus musculus |
| CL | 303.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 77.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 254.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 acti... | 26189078 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of EZH2 (unknown origin) | 35014841 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, ... | 26189078 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels ... | 26189078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26189078 | 10.1016/j.bmcl.2015.06.056 | Plasma | 4 |
| 26189078 | 10.1016/j.bmcl.2015.06.056 | Histone-lysine N-methyltransferase EZH2 | 3 |
| 26189078 | 10.1016/j.bmcl.2015.06.056 | Liver microsome | 3 |
| 26189078 | 10.1016/j.bmcl.2015.06.056 | Liver | 1 |
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-lysine N-methyltransferase EZH2 | 1 |
Data from ChEMBL 36 via Core Engine