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Compound Detail

CHEMBL5198858

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Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198858
Phase Preclinical
Structure Type MOL
InChI Key GPOYFENWQYULOI-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.49
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN6O
MW 390.42
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polycomb protein EED
CHEMBL2189117
 IC50 8.48 8.0567 3.3 3
EZH2/SUZ12/EED complex
CHEMBL3137286
 IC50 8.48 8.0567 3.3 3
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EZH2/SUZ12/EED complex IC50 = 3.3 nM 8.48 AlphaScreen: To assess the compounds potency in the EED-H3K27Me3 competition bin... -
Polycomb protein EED IC50 = 3.3 nM 8.48 EED-H3K27Me3 Peptide Competition Binding Assay by AlphaScreen: To assess the com... -
Unchecked IC50 = 5.0 nM 8.3 Inhibition of PRC2 (unknown origin) assessed as reduction in H3K27 trimethylatio... 35352560
EZH2/SUZ12/EED complex IC50 = 5.2 nM 8.28 LC-MS Assay: Representative compounds of the present disclosure were serially an... -
Polycomb protein EED IC50 = 5.2 nM 8.28 EED LC-MS Assay: Representative compounds of the present disclosure were seriall... -
EZH2/SUZ12/EED complex IC50 = 39.3 nM 7.41 ELISA Assay: Cell lysates were transferred to the wells of a 384-well plate and ... -
Polycomb protein EED IC50 = 39.3 nM 7.41 ELISA (H3K27 Methylation) Assay: Representative compounds of the present disclos... -
Cytochrome P450 2D6 IC50 = 31000.0 nM 4.51 Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incu... 35352560

Literature References

PubMed DOI Target Context # Activities
35352560 10.1021/acs.jmedchem.1c02148 Unchecked 1
35352560 10.1021/acs.jmedchem.1c02148 No relevant target 1
35352560 10.1021/acs.jmedchem.1c02148 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine