Compound Detail

CHEMBL4061857

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N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)O)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061857
Phase	Preclinical
Structure Type	MOL
InChI Key	HZSGYGFOUDGOKL-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

2.67

ALogP

HBA

HBD

135.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 5.96

IC50 2 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B-cell lymphoma 6 protein CHEMBL4105786	IC50	6.46	6.46	350.0	2
B-cell lymphoma 6 protein CHEMBL4105786	Kd	5.96	5.96	1100.0	3

Parameter	Value	Units	Species
T1/2	0.0003333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B-cell lymphoma 6 protein	IC50	=	350.0	nM	6.46	Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma...	28485934
B-cell lymphoma 6 protein	IC50	=	350.0	nM	6.46	Inhibition of human BCL6 BTP domain measured by TR-FRET assay	33844535
B-cell lymphoma 6 protein	Kd	=	1100.0	nM	5.96	Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N m...	28485934
B-cell lymphoma 6 protein	Kd	=	1100.0	nM	5.96	Binding affinity to Bcl6 (unknown origin) by SPR assay	31361481
B-cell lymphoma 6 protein	Kd	=	1100.0	nM	5.96	Binding affinity to human BCL6 BTP domain assessed as dissociation constant by S...	33844535

PubMed	DOI	Target Context	# Activities
28485934	10.1021/acs.jmedchem.7b00359	B-cell lymphoma 6 protein	4
31361481	10.1021/acs.jmedchem.9b00716	B-cell lymphoma 6 protein	4
33844535	10.1021/acs.jmedchem.0c01686	B-cell lymphoma 6 protein	2
31361481	10.1021/acs.jmedchem.9b00716	No relevant target	1

Data from ChEMBL 36 via Core Engine