Compound Detail

CHEMBL1829874

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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1829874
Phase	Preclinical
Structure Type	MOL
InChI Key	FCKLOCAKFGXTQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

571.1

MW (Da)

5.65

ALogP

HBA

HBD

115.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.1

IC50 2 meas. best 4.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 5B CHEMBL5817	Ki	5.1	5.1	7900.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	4.96	4.96	11000.0	2
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	Ki	4.66	4.66	22000.0	1
Signal transducer and activator of transcription 3 CHEMBL5402	IC50	4.17	4.17	67200.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 5B	Ki	=	7900.0	nM	5.1	Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domai...	22148584
Signal transducer and activator of transcription 3	Ki	=	11000.0	nM	4.96	Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 af...	21788134
Signal transducer and activator of transcription 3	Ki	=	11000.0	nM	4.96	Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the int...	22148584
Signal transducer and activator of transcription 1-alpha/beta	Ki	=	22000.0	nM	4.66	Displacement of radioligand from the STAT1 after 15 mins by fluorescent polariza...	22148584
Signal transducer and activator of transcription 3	IC50	=	67200.0	nM	4.17	Inhibition of STAT3 in mouse NIH3T3/vSrc nuclear extract assessed as disruption ...	21788134
Signal transducer and activator of transcription 3	IC50	=	100000.0	nM	4.0	Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit...	-

PubMed	DOI	Target Context	# Activities
22148584	10.1021/jm200720n	Signal transducer and activator of transcription 5A	4
21788134	10.1016/j.bmcl.2011.06.056	Signal transducer and activator of transcription 3	2
22148584	10.1021/jm200720n	Unchecked	2
22148584	10.1021/jm200720n	Signal transducer and activator of transcription 5B	1
22148584	10.1021/jm200720n	Signal transducer and activator of transcription 3	1
22148584	10.1021/jm200720n	Signal transducer and activator of transcription 1-alpha/beta	1

Data from ChEMBL 36 via Core Engine