Compound Detail

CHEMBL2023985

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COC(=O)c1cccc(-c2ccc(-c3ccc(CN(C(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)c4ccc(C(=O)O)c(O)c4)cc3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2023985
Phase	Preclinical
Structure Type	MOL
InChI Key	LXXBORWQOCZOIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

678.8

MW (Da)

6.37

ALogP

HBA

HBD

141.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.32

Ki 3 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	5.55	5.55	2800.0	1
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	Ki	5.5	5.5	3200.0	1
Signal transducer and activator of transcription 5B CHEMBL5817	Ki	5.42	5.42	3800.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.32	5.32	4800.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.25	5.25	5600.0	1
Receptor-type tyrosine-protein phosphatase S CHEMBL2396508	IC50	5.2	5.2	6300.0	1
K562 CHEMBL385	IC50	4.62	4.62	24000.0	1
MV4-11 CHEMBL613835	IC50	4.62	4.62	24000.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	Ki	=	2800.0	nM	5.55	Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the int...	22148584
Signal transducer and activator of transcription 1-alpha/beta	Ki	=	3200.0	nM	5.5	Displacement of radioligand from the STAT1 after 15 mins by fluorescent polariza...	22148584
Signal transducer and activator of transcription 5B	Ki	=	3800.0	nM	5.42	Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domai...	22148584
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	4800.0	nM	5.32	Inhibition of human GST-tagged PTP1B catalytic domain assessed as DiFMUP hydroly...	-
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	5600.0	nM	5.25	Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrol...	-
Receptor-type tyrosine-protein phosphatase S	IC50	=	6300.0	nM	5.2	Inhibition of human GST-tagged PTP-sigma D1D2 domain assessed as DiFMUP hydrolys...	-
MV4-11	IC50	=	24000.0	nM	4.62	Cytotoxicity against human MV4-11 cells expressing STAT5 after 48 hrs by alamar ...	22148584
K562	IC50	=	24000.0	nM	4.62	Cytotoxicity against human K562 cells expressing STAT5 after 48 hrs by alamar bl...	22148584
Signal transducer and activator of transcription 3	IC50	=	63000.0	nM	4.2	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
-	10.1039/C3MD00011G	Papain	2
-	10.1039/C3MD00011G	Dual specificity protein phosphatase 22	2
-	10.1039/C3MD00011G	Unchecked	2
-	10.1039/C3MD00011G	Tyrosine-protein phosphatase non-receptor type 2	2
-	10.1039/C3MD00011G	Receptor-type tyrosine-protein phosphatase S	2
-	10.1039/C3MD00011G	Tyrosine-protein phosphatase non-receptor type 1	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
22148584	10.1021/jm200720n	MV4-11	1
22148584	10.1021/jm200720n	K562	1
-	10.1039/C3MD00011G	Receptor-type tyrosine-protein phosphatase F	1

Data from ChEMBL 36 via Core Engine