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Compound Detail

CHEMBL5641699

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C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5641699
Phase Preclinical
Structure Type MOL
InChI Key DEIZJPMLDLKNGP-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
13
PK Parameters
14
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
5.19
ALogP
6
HBA
3
HBD
103.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35FN4O4S
MW 578.71
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.19

Activity Summary

IC50 7 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 8.92 8.6283 1.2 6
Histone-lysine N-methyltransferase EZH1
CHEMBL2189116
 IC50 6.83 6.83 147.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 296.3 ng.hr.mL-1 Rattus norvegicus
AUC 616.6 ng.hr.mL-1 Rattus norvegicus
CL 56.95 mL.min-1.kg-1 Rattus norvegicus
CL 317.82 mL.min-1.kg-1 Rattus norvegicus
Cmax 1.08 ug.mL-1 Rattus norvegicus
Cmax 0.2197 ug.mL-1 Rattus norvegicus
F 21.0 % Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
T1/2 4.08 hr Rattus norvegicus
Tmax 0.03 hr Rattus norvegicus
Tmax 0.14 hr Rattus norvegicus
Vd 5.106 L.kg-1 Rattus norvegicus
Vd 121.51 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 1.2 nM 8.92 Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate pre... 37826933
Histone-lysine N-methyltransferase EZH2 IC50 = 1.3 nM 8.89 Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SA... 37826933
Histone-lysine N-methyltransferase EZH2 IC50 = 1.7 nM 8.77 Inhibition of EZH2 Y641F mutant (unknown origin) using [3H]-SAM as substrate pre... 37826933
Histone-lysine N-methyltransferase EZH2 IC50 = 1.7 nM 8.77 Inhibition of EZH2 Y641N mutant (unknown origin) using [3H]-SAM as substrate pre... 37826933
Histone-lysine N-methyltransferase EZH2 IC50 = 3.5 nM 8.46 Inhibition of EZH2 Y641S mutant (unknown origin) using [3H]-SAM as substrate pre... 37826933
Histone-lysine N-methyltransferase EZH2 IC50 = 11.0 nM 7.96 Inhibition of EZH2 Y641C mutant (unknown origin) using [3H]-SAM as substrate pre... 37826933
Histone-lysine N-methyltransferase EZH1 IC50 = 147.0 nM 6.83 Inhibition of human N-terminal His-tagged EZH1 (2 to end residues) using [3H]-SA... 37826933

Literature References

PubMed DOI Target Context # Activities
37826933 10.1016/j.ejmech.2023.115825 Histone-lysine N-methyltransferase EZH2 17
37826933 10.1016/j.ejmech.2023.115825 ADMET 14
37826933 10.1016/j.ejmech.2023.115825 MDA-MB-231 3
37826933 10.1016/j.ejmech.2023.115825 Pfeiffer 2
37826933 10.1016/j.ejmech.2023.115825 Unchecked 2
37826933 10.1016/j.ejmech.2023.115825 MDA-MB-468 2
37826933 10.1016/j.ejmech.2023.115825 Histone-lysine N-methyltransferase EZH1 1
37826933 10.1016/j.ejmech.2023.115825 KARPAS-422 1
37826933 10.1016/j.ejmech.2023.115825 SUD4 1
37826933 10.1016/j.ejmech.2023.115825 SU-DHL-6 1
37826933 10.1016/j.ejmech.2023.115825 WSUDLCL2 1
37826933 10.1016/j.ejmech.2023.115825 Daudi 1
37826933 10.1016/j.ejmech.2023.115825 Farage 1
37826933 10.1016/j.ejmech.2023.115825 Raji 1

Data from ChEMBL 36 via Core Engine