Compound Detail
CHEMBL3605457
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CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3605457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHGUZCKPFXXVPV-GOSISDBHSA-N |
2
Targets
6
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
3.51
ALogP
6
HBA
2
HBD
113.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 8.7 | 8.2175 | 2.0 | 4 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 362.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 51031.0 | ng.hr.mL-1 | Mus musculus |
| CL | 91.0 | mL.min-1.g-1 | Mus musculus |
| CL | 35.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 31.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 59.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 45.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 17301.58 | nM | Mus musculus |
| T1/2 | 0.37 | hr | Mus musculus |
| T1/2 | 10.4 | 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 | = | 2.0 | nM | 8.7 | Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 acti... | 26189078 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAA... | 27739677 |
| 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 | EC50 | = | 80.0 | nM | 7.1 | Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation ... | 27739677 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels ... | 26189078 |
| Replicase polyprotein 1ab | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of SARS-CoV-2 PLpro | 35797899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26189078 | 10.1016/j.bmcl.2015.06.056 | Mus musculus | 11 |
| 26189078 | 10.1016/j.bmcl.2015.06.056 | Plasma | 4 |
| 26189078 | 10.1016/j.bmcl.2015.06.056 | NON-PROTEIN TARGET | 4 |
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 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 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Histone-lysine N-methyltransferase EZH2 | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 35797899 | 10.1016/j.ejmech.2022.114572 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine