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Compound Detail

CHEMBL5197902

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CCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197902
Phase Preclinical
Structure Type MOL
InChI Key OMRNALVBPNPCDM-UUWRZZSWSA-N
4
Targets
10
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

616.8
MW (Da)
3.25
ALogP
9
HBA
2
HBD
112.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44N6O5
MW 616.76
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.26 9.26 0.6 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.96 7.8467 11.0 3
Unchecked
CHEMBL612545
 IC50 7.96 7.456 11.0 5
Histone-lysine N-methyltransferase EZH1
CHEMBL2189116
 IC50 7.04 7.04 91.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 27754.2 ng.hr.mL-1 Mus musculus
Cmax 6000.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.55 nM 9.26 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37156182
Histone-lysine N-methyltransferase EZH2 IC50 = 11.0 nM 7.96 Displacement of [3H]-SAM from EZH2 (unknown origin) using histone H3 as substrat... 35531606
Histone-lysine N-methyltransferase EZH2 IC50 = 11.0 nM 7.96 Inhibition of EZH2 (unknown origin) in PRC2 complex using H3 (1 to 24 residues) ... 37156182
Unchecked IC50 = 11.0 nM 7.96 Inhibition of N-terminal GST/His tagged human recombinant PRC2-EZH2 complex (2 t... 28741798
Histone-lysine N-methyltransferase EZH2 IC50 = 24.0 nM 7.62 Inhibition of EZH2 in human HCT-116 cells assessed as inhibition of H3K27me3 inc... 35569264
Unchecked IC50 = 24.0 nM 7.62 Inhibition of EZH1/2 in human HCT-116 cells assessed as reduction in H3K27me3 le... 35531606
Unchecked IC50 = 24.0 nM 7.62 Inhibition of EZH1/2 in human HCT-116 cells assessed as reduction in H3K27me3 le... 28741798
Histone-lysine N-methyltransferase EZH1 IC50 = 91.0 nM 7.04 Displacement of [3H]-SAM from EZH1 (unknown origin) using histone H3 as substrat... 35531606
Unchecked IC50 = 91.0 nM 7.04 Inhibition of EZH1 methyltransferase activity (unknown origin) in PRC2 complex u... 37156182
Unchecked IC50 = 91.0 nM 7.04 Inhibition of PRC2-EZH1 (unknown origin) using biotinylated histone H3 peptide a... 28741798

Literature References

PubMed DOI Target Context # Activities
28741798 10.1111/cas.13326 Unchecked 4
28741798 10.1111/cas.13326 KARPAS-422 3
37156182 10.1016/j.ejmech.2023.115461 KARPAS-422 2
28741798 10.1111/cas.13326 ADMET 2
35569264 10.1016/j.ejmech.2022.114419 Histone-lysine N-methyltransferase EZH2 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH2 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH1 1
35531606 10.1021/acs.jmedchem.2c00047 Unchecked 1
35531606 10.1021/acs.jmedchem.2c00047 KARPAS-422 1
37156182 10.1016/j.ejmech.2023.115461 Histone-lysine N-methyltransferase EZH2 1
37156182 10.1016/j.ejmech.2023.115461 Unchecked 1
37156182 10.1016/j.ejmech.2023.115461 HCT-116 1

Data from ChEMBL 36 via Core Engine