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Compound Detail

CHEMBL3769849

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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769849
Phase Preclinical
Structure Type MOL
InChI Key WGDUEUOSWFHQIH-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
3.75
ALogP
7
HBA
2
HBD
105.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N6O3
MW 514.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.97

Activity Summary

IC50 7 meas. best 7.38
Ki 2 meas. best 7.1
EC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.38 6.878 41.8 5
Unchecked
CHEMBL612545
 Ki 7.1 7.1 80.0 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 Ki 6.75 6.75 180.0 1
Unchecked
CHEMBL612545
 IC50 6.19 6.19 650.0 2
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 EC50 4.98 4.98 10500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 950.0 ng.hr.mL-1 Mus musculus
CL 35.0 mL.min-1.kg-1 Mus musculus
F 41.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 41.8 nM 7.38 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 50.4 nM 7.3 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Unchecked Ki = 80.0 nM 7.1 Inhibition of PRC2 (unknown origin) assessed as inhibition constant 35531606
Histone-lysine N-methyltransferase EZH2 Ki = 180.0 nM 6.75 Inhibition of wild type EZH2 in human PRC2 complex using S-adenosylmethionine an... 33283516
Histone-lysine N-methyltransferase EZH2 IC50 = 184.6 nM 6.73 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 260.0 nM 6.58 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 400.0 nM 6.4 Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleo... 26769278
Unchecked IC50 = 650.0 nM 6.19 Enzyme Assay: Recombinant PRC2 Enzymes. Human PRC2 enzymes were purified as 4-co... -
Unchecked IC50 = 650.0 nM 6.19 Wild-Type PRC2 Enzyme Assay: eneral Procedure for Wild-Type PRC2 Enzyme Assay on... -
Histone-lysine N-methyltransferase EZH2 EC50 = 10500.0 nM 4.98 Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as... 26769278

Literature References

PubMed DOI Target Context # Activities
26769278 10.1021/acs.jmedchem.5b01501 Mus musculus 4
26769278 10.1021/acs.jmedchem.5b01501 Histone-lysine N-methyltransferase EZH2 3
26769278 10.1021/acs.jmedchem.5b01501 No relevant target 1
33283516 10.1021/acs.jmedchem.0c01344 Histone-lysine N-methyltransferase EZH2 1
35531606 10.1021/acs.jmedchem.2c00047 Unchecked 1

Data from ChEMBL 36 via Core Engine