Compound Detail

CHEMBL1253351

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O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1253351
Phase	Preclinical
Structure Type	MOL
InChI Key	KCBZSNWCUJBMHF-UHFFFAOYSA-F
Parent Compound	CHEMBL1615557
Active Moiety	CHEMBL1615557

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1329.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C41H24N6Na8O29S8
MW	1505.11

Activity Summary

IC50 7 meas. best 9.55

Ki 1 meas. best 7.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 1 CHEMBL2530	IC50	9.55	9.55	0.3	1
Meprin A subunit beta CHEMBL4105879	Ki	7.66	7.66	22.0	1
P2X purinoceptor 1 CHEMBL2094	IC50	6.63	6.63	236.0	1
Signal transducer and activator of transcription 5A CHEMBL5403	IC50	5.85	5.85	1400.0	1
Signal transducer and activator of transcription 5B CHEMBL5817	IC50	5.6	5.6	2500.0	1
Plasmodium falciparum CHEMBL364	IC50	5.1	5.05	7943.3	2
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	5.1	5.1	7900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 1	IC50	=	0.28	nM	9.55	Antagonist activity at rat P2X1 receptor	32345019
Meprin A subunit beta	Ki	=	22.0	nM	7.66	Inhibition of recombinant human meprin beta expressed in baculovirus infected Sf...	28408220
P2X purinoceptor 1	IC50	=	236.0	nM	6.63	Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera...	32345019
Signal transducer and activator of transcription 5A	IC50	=	1400.0	nM	5.85	Inhibition of 5-carboxyfluorescein-GpYLVLDKW-OH binding to C-terminal 6x-His-tag...	28624143
Signal transducer and activator of transcription 5B	IC50	=	2500.0	nM	5.6	Inhibition of 5-carboxyfluorescein-GpYLVLDKW-OH binding to STAT5B SH2 domain (un...	28624143
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g...	19734910
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	7900.0	nM	5.1	Inhibition of 5-carboxyfluorescein-GpYDKPHVL-OH binding to STAT1 (unknown origin...	28624143
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910

Literature References

PubMed	DOI	Target Context	# Activities
32345019	10.1021/acs.jmedchem.0c00435	P2X purinoceptor 1	3
18391949	10.1038/nchembio.79	COS-7	2
19734910	10.1038/nchembio.215	Plasmodium falciparum	2
28624143	10.1016/j.bmcl.2017.06.012	Signal transducer and activator of transcription 5A	2
17417631	10.1038/nchembio873	Unchecked	1
28408220	10.1016/j.bmcl.2017.04.012	Meprin A subunit beta	1
28624143	10.1016/j.bmcl.2017.06.012	Signal transducer and activator of transcription 5B	1
28624143	10.1016/j.bmcl.2017.06.012	Signal transducer and activator of transcription 1-alpha/beta	1
28624143	10.1016/j.bmcl.2017.06.012	Signal transducer and activator of transcription 3	1

Data from ChEMBL 36 via Core Engine