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Compound Detail

CHEMBL3605456

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COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605456
Phase Preclinical
Structure Type MOL
InChI Key PFPSFENQCNMITC-MRXNPFEDSA-N
1
Targets
5
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.87
ALogP
5
HBA
2
HBD
85.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H31N3O4
MW 437.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.83

Activity Summary

IC50 5 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 9.3 8.564 0.5 5

Pharmacokinetic Data

Parameter Value Units Species
CL 166.0 mL.min-1.g-1 Mus musculus
CL 138.0 mL.min-1.g-1 Rattus norvegicus
CL 106.0 mL.min-1.g-1 Canis lupus familiaris
CL 110.0 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 = 0.5 nM 9.3 Inhibition of wild type EZH2 (unknown origin) using histone H3 peptide (17 to 38... 33283516
Histone-lysine N-methyltransferase EZH2 IC50 = 0.5 nM 9.3 Inhibition of EZH2 (unknown origin) using histone H3 as substrate by radiometric... 35531606
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 = 4.0 nM 8.4 Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, ... 26189078
Histone-lysine N-methyltransferase EZH2 IC50 = 75.0 nM 7.12 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
- 10.6019/CHEMBL4495565 SARS-CoV-2 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
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 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 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 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
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH2 1
33283516 10.1021/acs.jmedchem.0c01344 Histone-lysine N-methyltransferase EZH2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine