Compound Detail

CHEMBL4777016

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O=C1OCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4777016
Phase	Preclinical
Structure Type	MOL
InChI Key	RXYPIDNOZHMWNS-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

635.6

MW (Da)

5.49

ALogP

HBA

HBD

96.9

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.05

IC50 2 meas. best 5.75

Kd 1 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	Kd	6.06	6.06	880.0	1
MDA-MB-231 CHEMBL400	EC50	6.05	6.05	900.0	1
MDA-MB-468 CHEMBL614335	EC50	6.0	6.0	1000.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.75	5.75	1791.0	1
Signal transducer and activator of transcription 3 CHEMBL5402	IC50	5.75	5.75	1800.0	1
MCF7 CHEMBL387	EC50	5.34	5.34	4600.0	1
MCF-10A CHEMBL614321	EC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	Kd	=	880.0	nM	6.06	Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by ...	33352047
MDA-MB-231	EC50	=	900.0	nM	6.05	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	33352047
MDA-MB-468	EC50	=	1000.0	nM	6.0	Antiproliferative activity against human MDA-MB-468 cells harbouring STAT3 asses...	33352047
Signal transducer and activator of transcription 3	IC50	=	1800.0	nM	5.75	Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b...	33352047
Signal transducer and activator of transcription 3	IC50	=	1791.0	nM	5.75	In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho...	-
MCF7	EC50	=	4600.0	nM	5.34	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33352047
MCF-10A	EC50	=	4600.0	nM	5.34	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	33352047

PubMed	DOI	Target Context	# Activities
33352047	10.1021/acs.jmedchem.0c01705	Signal transducer and activator of transcription 3	18
33352047	10.1021/acs.jmedchem.0c01705	MDA-MB-231	2
33352047	10.1021/acs.jmedchem.0c01705	No relevant target	2
33352047	10.1021/acs.jmedchem.0c01705	ADMET	2
33352047	10.1021/acs.jmedchem.0c01705	MDA-MB-468	1
33352047	10.1021/acs.jmedchem.0c01705	MCF7	1
33352047	10.1021/acs.jmedchem.0c01705	MCF-10A	1

Data from ChEMBL 36 via Core Engine