Compound Detail

CHEMBL2023986

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Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2023986
Phase	Preclinical
Structure Type	MOL
InChI Key	KOVXOSJQVVRPFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

663.8

MW (Da)

5.69

ALogP

HBA

HBD

158.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 5.32

IC50 2 meas. best 4.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 5B CHEMBL5817	Ki	5.32	5.32	4800.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	5.08	4.88	8400.0	3
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	Ki	5.02	5.02	9500.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.37	4.37	43000.0	1
Signal transducer and activator of transcription 3 CHEMBL5402	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 5B	Ki	=	4800.0	nM	5.32	Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domai...	22148584
Signal transducer and activator of transcription 3	Ki	=	8400.0	nM	5.08	Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the int...	22148584
Signal transducer and activator of transcription 1-alpha/beta	Ki	=	9500.0	nM	5.02	Displacement of radioligand from the STAT1 after 15 mins by fluorescent polariza...	22148584
Signal transducer and activator of transcription 3	Ki	=	16700.0	nM	4.78	Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosi...	22650325
Signal transducer and activator of transcription 3	Ki	=	16700.0	nM	4.78	Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit...	-
Signal transducer and activator of transcription 3	IC50	=	43000.0	nM	4.37	Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overex...	22650325
Signal transducer and activator of transcription 3	IC50	=	43000.0	nM	4.37	Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit...	-

PubMed	DOI	Target Context	# Activities
22148584	10.1021/jm200720n	Unchecked	2
22650325	10.1021/jm300207s	Signal transducer and activator of transcription 3	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