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Compound Detail

CHEMBL3701034

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CCN(c1cc(-c2cnc(C)cn2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3701034
Phase Preclinical
Structure Type MOL
InChI Key DBJMXRJCUHUFBX-SOAUALDESA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.7
MW (Da)
4.69
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42N6O2
MW 530.72
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.21

Activity Summary

IC50 10 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 8.51 8.0883 3.1 6
Unchecked
CHEMBL612545
 IC50 8.02 7.97 9.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 3.1 nM 8.51 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 7.2 nM 8.14 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 9.55 nM 8.02 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bici... -
Histone-lysine N-methyltransferase EZH2 IC50 = 9.6 nM 8.02 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Unchecked IC50 = 9.55 nM 8.02 PRC2 Enzyme Assays: The assays were all performed in a buffer consisting of 20 m... -
Unchecked IC50 = 9.55 nM 8.02 PRC2 Enzyme Assays on Peptide Substrates: The assays were all performed in a buf... -
Histone-lysine N-methyltransferase EZH2 IC50 = 11.95 nM 7.92 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bici... -
Histone-lysine N-methyltransferase EZH2 IC50 = 12.0 nM 7.92 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Unchecked IC50 = 12.0 nM 7.92 PRC2 Enzyme Assays: The assays were all performed in a buffer consisting of 20 m... -
Unchecked IC50 = 12.0 nM 7.92 PRC2 Enzyme Assays on Peptide Substrates: The assays were all performed in a buf... -

Data from ChEMBL 36 via Core Engine