Compound Detail

CHEMBL4449143

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CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449143
Phase	Preclinical
Structure Type	MOL
InChI Key	GUFVCUSKHSXTFY-LEWJYISDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.6

MW (Da)

3.74

ALogP

HBA

HBD

75.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 6.93

IC50 1 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone acetyltransferase KAT2B CHEMBL5500	IC50	7.85	7.85	14.0	1
Histone acetyltransferase KAT2B CHEMBL5500	Kd	6.93	6.93	118.0	1
Histone-lysine N-methyltransferase SETDB1 CHEMBL2321646	Kd	6.68	6.68	210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone acetyltransferase KAT2B	IC50	=	14.0	nM	7.85	Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain ...	30998845
Histone acetyltransferase KAT2B	Kd	=	118.0	nM	6.93	Binding affinity to human N-terminal His-tagged PCAF by isothermal titration cal...	30998845
Histone-lysine N-methyltransferase SETDB1	Kd	=	210.0	nM	6.68	Binding affinity N-terminal his tagged wild type human SETDB1 (190 to 410 residu...	38799223

PubMed	DOI	Target Context	# Activities
30998845	10.1021/acs.jmedchem.9b00096	Histone acetyltransferase KAT2B	3
38799223	10.1039/d3md00366c	Histone-lysine N-methyltransferase SETDB1	2

Data from ChEMBL 36 via Core Engine