Compound Detail

CHEMBL4764925

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O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4764925
Phase	Preclinical
Structure Type	MOL
InChI Key	XAGZDGDLYLQXQM-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

647.6

MW (Da)

5.06

ALogP

HBA

HBD

116.3

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H26F5N5O4S
MW	647.63
Aromatic Rings	4
Heavy Atoms	45
NP-Likeness	-1.10

Activity Summary

IC50 10 meas. best 6.06

EC50 4 meas. best 5.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	6.06	5.465	870.0	10
MDA-MB-468 CHEMBL614335	EC50	5.82	5.82	1500.0	1
MDA-MB-231 CHEMBL400	EC50	5.48	5.48	3300.0	1
MCF7 CHEMBL387	EC50	5.44	5.44	3600.0	1
MCF-10A CHEMBL614321	EC50	5.4	5.4	4000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	IC50	=	870.0	nM	6.06	Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue...	38008341
Signal transducer and activator of transcription 3	IC50	=	980.0	nM	6.01	Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b...	33352047
Signal transducer and activator of transcription 3	IC50	=	978.0	nM	6.01	In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho...	-
Signal transducer and activator of transcription 3	IC50	=	1200.0	nM	5.92	Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue...	38008341
MDA-MB-468	EC50	=	1500.0	nM	5.82	Antiproliferative activity against human MDA-MB-468 cells harbouring STAT3 asses...	33352047
Signal transducer and activator of transcription 3	IC50	=	2200.0	nM	5.66	Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue...	38008341
MDA-MB-231	EC50	=	3300.0	nM	5.48	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	33352047
MCF7	EC50	=	3600.0	nM	5.44	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33352047
MCF-10A	EC50	=	4000.0	nM	5.4	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	33352047
Signal transducer and activator of transcription 3	IC50	=	5200.0	nM	5.28	Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg...	38008341
Signal transducer and activator of transcription 3	IC50	=	6700.0	nM	5.17	Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg...	38008341
Signal transducer and activator of transcription 3	IC50	=	7600.0	nM	5.12	Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg...	38008341
Signal transducer and activator of transcription 3	IC50	=	8200.0	nM	5.09	Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg...	38008341
Signal transducer and activator of transcription 3	IC50	=	47000.0	nM	4.33	Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg...	38008341

Literature References

PubMed	DOI	Target Context	# Activities
38008341	10.1016/j.bmcl.2023.129565	Signal transducer and activator of transcription 3	11
33352047	10.1021/acs.jmedchem.0c01705	MDA-MB-231	1
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
33352047	10.1021/acs.jmedchem.0c01705	Signal transducer and activator of transcription 3	1

Data from ChEMBL 36 via Core Engine