Compound Detail

CHEMBL4534331

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CCCc1cn(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4534331
Phase	Preclinical
Structure Type	MOL
InChI Key	VOAIHKPTNKHSGO-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.4

MW (Da)

2.66

ALogP

HBA

HBD

97.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATPase family AAA domain-containing protein 2 CHEMBL2150837	IC50	5.8	5.8	1584.9	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	IC50	5.8	5.8	1584.9	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.4	4.4	39810.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATPase family AAA domain-containing protein 2	IC50	=	1584.89	nM	5.8	Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9...	32321240
Chromatin remodeling regulator CECR2	IC50	=	1584.89	nM	5.8	Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR...	32321240
Bromodomain-containing protein 4	IC50	=	39810.72	nM	4.4	Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to ...	32321240

PubMed	DOI	Target Context	# Activities
32321240	10.1021/acs.jmedchem.0c00021	No relevant target	2
32321240	10.1021/acs.jmedchem.0c00021	ATPase family AAA domain-containing protein 2	1
32321240	10.1021/acs.jmedchem.0c00021	Chromatin remodeling regulator CECR2	1
32321240	10.1021/acs.jmedchem.0c00021	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine