Compound Detail

CHEMBL571994

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CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL571994
Phase	Preclinical
Structure Type	MOL
InChI Key	KAMBUPZZPWFSKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.9

MW (Da)

5.19

ALogP

HBA

HBD

78.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TCF4/beta-catenin CHEMBL3038511	IC50	6.11	6.015	771.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.11	5.8967	771.0	3

Parameter	Value	Units	Species
T1/2	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	771.0	nM	6.11	Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf...	20025292
TCF4/beta-catenin	IC50	=	771.0	nM	6.11	Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 b...	-
NON-PROTEIN TARGET	IC50	=	1188.0	nM	5.92	Growth inhibition of human Tcf22C11 cells transiently transfected with pGL3-Tcf4...	20025292
TCF4/beta-catenin	IC50	=	1188.0	nM	5.92	Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 b...	-
NON-PROTEIN TARGET	IC50	=	2194.0	nM	5.66	Cytotoxicity against human SV5A8 cells expressing SV40 binding sites driving fir...	-

PubMed	DOI	Target Context	# Activities
20025292	10.1021/jm901370m	NON-PROTEIN TARGET	3
20025292	10.1021/jm901370m	No relevant target	1
20025292	10.1021/jm901370m	Liver microsomes	1
20025292	10.1021/jm901370m	ADMET	1

Data from ChEMBL 36 via Core Engine