Compound Detail

CHEMBL3108910

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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3108910
Phase	Preclinical
Structure Type	MOL
InChI Key	QPSUYVALAOXFGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

625.6

MW (Da)

5.40

ALogP

HBA

HBD

107.0

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.0

Ki 1 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.0	6.4867	100.0	6
Signal transducer and activator of transcription 3 CHEMBL5402	IC50	5.41	5.41	3900.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.33	5.33	4700.0	2
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
T1/2	0.2833	hr	Homo sapiens
T1/2	0.2833	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Cytotoxicity against human 30M cells assessed as cell viability after 3 days by ...	24900612
NON-PROTEIN TARGET	IC50	=	195.5	nM	6.71	Cytotoxicity against human 127EF cells assessed as cell viability after 3 days b...	24900612
NON-PROTEIN TARGET	IC50	=	214.5	nM	6.67	Cytotoxicity against human 67EF cells assessed as cell viability after 3 days by...	24900612
NON-PROTEIN TARGET	IC50	=	295.0	nM	6.53	Cytotoxicity against human 84EF cells assessed as cell viability after 3 days by...	24900612
NON-PROTEIN TARGET	IC50	=	863.5	nM	6.06	Cytotoxicity against human 73EF cells assessed as cell viability after 3 days by...	24900612
NON-PROTEIN TARGET	IC50	=	1120.5	nM	5.95	Cytotoxicity against human 25EF cells assessed as cell viability after 3 days by...	24900612
Signal transducer and activator of transcription 3	IC50	=	3900.0	nM	5.41	Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preinc...	29541369
Signal transducer and activator of transcription 3	IC50	=	4700.0	nM	5.33	Inhibition of STAT3 (unknown origin) binding to DNA by EMSA analysis	35944386
Signal transducer and activator of transcription 3	IC50	=	4700.0	nM	5.33	Inhibition of STAT3 (unknown origin) DNA binding activity by EMSA	34170703
Signal transducer and activator of transcription 3	Ki	=	10000.0	nM	5.0	Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as in...	24900612

PubMed	DOI	Target Context	# Activities
24900612	10.1021/ml4003138	Signal transducer and activator of transcription 3	7
24900612	10.1021/ml4003138	NON-PROTEIN TARGET	6
24900612	10.1021/ml4003138	Unchecked	3
24900612	10.1021/ml4003138	Proto-oncogene tyrosine-protein kinase Src	2
24900612	10.1021/ml4003138	Tyrosine-protein kinase JAK2	2
24900612	10.1021/ml4003138	ADMET	2
29541369	10.1021/acsmedchemlett.7b00544	No relevant target	2
29541369	10.1021/acsmedchemlett.7b00544	ADMET	2
24900612	10.1021/ml4003138	Tyrosine-protein kinase JAK1	1
24900612	10.1021/ml4003138	Mitogen-activated protein kinase 3	1
24900612	10.1021/ml4003138	RAC-alpha serine/threonine-protein kinase	1
24900612	10.1021/ml4003138	Epidermal growth factor receptor	1
29541369	10.1021/acsmedchemlett.7b00544	Signal transducer and activator of transcription 3	1
35944386	10.1016/j.bmc.2022.116941	Signal transducer and activator of transcription 3	1
34170703	10.1021/acs.jmedchem.1c00629	Signal transducer and activator of transcription 3	1

Data from ChEMBL 36 via Core Engine