Compound Detail

CHEMBL3416552

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CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3416552
Phase	Preclinical
Structure Type	MOL
InChI Key	YGIABALXNBVHBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.4

MW (Da)

4.04

ALogP

HBA

HBD

70.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone acetyltransferase RTT109 CHEMBL3414417	IC50	6.58	6.58	260.0	1
Histone acetyltransferase p300 CHEMBL3784	IC50	6.58	6.58	260.0	1
Histone acetyltransferase GCN5 CHEMBL4669	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone acetyltransferase RTT109	IC50	=	260.0	nM	6.58	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Histone acetyltransferase p300	IC50	=	260.0	nM	6.58	Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ...	25634295
Histone acetyltransferase GCN5	IC50	=	1100.0	nM	5.96	Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra...	25634295

PubMed	DOI	Target Context	# Activities
25634295	10.1021/jm5019093	Histone acetyltransferase RTT109	3
25634295	10.1021/jm5019093	Histone acetyltransferase p300	2
25634295	10.1021/jm5019093	Histone acetyltransferase GCN5	2
33201697	10.1021/acs.jmedchem.0c01464	ADMET	2

Data from ChEMBL 36 via Core Engine