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Compound Detail

CHEMBL5289464

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CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289464
Phase Preclinical
Structure Type MOL
InChI Key AOIZISCRIVNZJJ-XWJFFXCMSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

1154.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C65H87N9O8S
MW 1154.53

Activity Summary

IC50 7 meas. best 8.07
EC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH1
CHEMBL2189116
 IC50 8.07 8.07 8.6 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.21 6.14 62.0 2
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 EC50 6.85 6.85 140.0 1
EOL1
CHEMBL614489
 IC50 6.38 6.38 420.0 1
MV4-11
CHEMBL613835
 IC50 6.0 6.0 1000.0 1
RS4-11
CHEMBL2366159
 IC50 5.85 5.85 1400.0 1
MDA-MB-453
CHEMBL614334
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH1 IC50 = 8.6 nM 8.07 Displacement of [3H-SAM] from full-length EZH1 (2 to 746 residues) (unknown orig... 38056296
Histone-lysine N-methyltransferase EZH2 IC50 = 62.0 nM 7.21 Displacement of [3H-SAM] from full-length EZH2 (2 to 746 residues) (unknown orig... 38056296
Histone-lysine N-methyltransferase EZH2 EC50 = 140.0 nM 6.85 Induction of degradation of EZH2 degradation in human MDA-MB-453 cells 36306471
EOL1 IC50 = 420.0 nM 6.38 Anti-proliferative activity against human EOL1 cells assessed as cell viability ... 38295690
MV4-11 IC50 = 1000.0 nM 6.0 Anti-proliferative activity against human MV4-11 cells assessed as cell viabilit... 38295690
RS4-11 IC50 = 1400.0 nM 5.85 Anti-proliferative activity against human RS4-11 cells assessed as cell viabilit... 38295690
MDA-MB-453 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 38056296
Histone-lysine N-methyltransferase EZH2 IC50 = 8600.0 nM 5.07 Inhibition of EZH2 (unknown origin) using plate-coated histone as substrate at 5... 37156182

Literature References

PubMed DOI Target Context # Activities
36306471 10.1021/acs.jmedchem.2c01159 Unchecked 2
36306471 10.1021/acs.jmedchem.2c01159 Histone-lysine N-methyltransferase EZH2 1
37156182 10.1016/j.ejmech.2023.115461 Histone-lysine N-methyltransferase EZH2 1
38056296 10.1016/j.ejmech.2023.115982 von Hippel-Lindau disease tumor suppressor/EZH2 1
38056296 10.1016/j.ejmech.2023.115982 Histone-lysine N-methyltransferase EZH1 1
38056296 10.1016/j.ejmech.2023.115982 Histone-lysine N-methyltransferase EZH2 1
38056296 10.1016/j.ejmech.2023.115982 MDA-MB-453 1
38295690 10.1016/j.ejmech.2024.116154 EOL1 1
38295690 10.1016/j.ejmech.2024.116154 MV4-11 1
38295690 10.1016/j.ejmech.2024.116154 RS4-11 1

Data from ChEMBL 36 via Core Engine