Compound Detail

CHEMBL4436652

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C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)oc4ccccc43)ccc2Br)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436652
Phase	Preclinical
Structure Type	MOL
InChI Key	DZEUJSRMZCAZKK-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.4

MW (Da)

3.03

ALogP

HBA

HBD

101.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Chromatin remodeling regulator CECR2 CHEMBL3108639	IC50	7.2	7.2	63.1	1
ATPase family AAA domain-containing protein 2 CHEMBL2150837	IC50	5.7	5.7	1995.3	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Chromatin remodeling regulator CECR2	IC50	=	63.1	nM	7.2	Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR...	32321240
ATPase family AAA domain-containing protein 2	IC50	=	1995.26	nM	5.7	Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9...	32321240
Bromodomain-containing protein 4	IC50	=	10000.0	nM	5.0	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
32321240	10.1021/acs.jmedchem.0c00021	Unchecked	1

Data from ChEMBL 36 via Core Engine