Compound Detail

CHEMBL69727

ISOPPADS

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Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL69727
Name	ISOPPADS
Phase	Preclinical
Structure Type	MOL
InChI Key	XYBQYEJAMIDMPT-WUKNDPDISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

511.4

MW (Da)

1.43

ALogP

HBA

HBD

250.4

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H14N3O12PS2
MW	511.38
Aromatic Rings	2
Heavy Atoms	32
NP-Likeness	-0.10

Activity Summary

IC50 11 meas. best 7.51

EC50 1 meas. best 7.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 1 CHEMBL5496	IC50	7.51	7.51	30.7	1
P2X purinoceptor 1 CHEMBL2530	EC50	7.37	7.37	43.0	1
P2X purinoceptor 1 CHEMBL2530	IC50	7.37	5.87	43.0	2
P2X purinoceptor 3 CHEMBL4824	IC50	7.13	5.605	74.0	2
P2X purinoceptor 3 CHEMBL2998	IC50	7.08	7.0233	84.0	3
P2X purinoceptor 2 CHEMBL2135	IC50	6.4	6.4	398.0	1
P2X purinoceptor 2 CHEMBL2531	IC50	6.4	6.4	400.0	1
P2Y purinoceptor 1 CHEMBL5720	IC50	4.67	4.67	21400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 1	IC50	=	30.7	nM	7.51	Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocy...	23510563
P2X purinoceptor 1	EC50	=	43.0	nM	7.37	The compound was evaluated for antagonist activity against recombinant rat P2X p...	12213051
P2X purinoceptor 1	IC50	=	43.0	nM	7.37	Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in X...	11462975
P2X purinoceptor 3	IC50	=	74.0	nM	7.13	Inhibition of inward ion current elicited by ATP was determined at recombinant P...	11462975
P2X purinoceptor 3	IC50	=	84.0	nM	7.08	The compound was evaluated for antagonist activity against recombinant human P2X...	12213051
P2X purinoceptor 3	IC50	=	96.2	nM	7.02	Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocy...	23510563
P2X purinoceptor 3	IC50	=	108.0	nM	6.97	Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed...	17676725
P2X purinoceptor 2	IC50	=	400.0	nM	6.4	The compound was evaluated for antagonist activity against recombinant rat P2X p...	12213051
P2X purinoceptor 2	IC50	=	398.0	nM	6.4	Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in X...	11462975
P2Y purinoceptor 1	IC50	=	21400.0	nM	4.67	Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte m...	11462975
P2X purinoceptor 1	IC50	=	42500.0	nM	4.37	Compound was tested in a functional ion channel assay of ATP-induced current at ...	9632352
P2X purinoceptor 3	IC50	=	83500.0	nM	4.08	Compound was tested in a functional ion channel assay of ATP-induced current at ...	9632352

Literature References

PubMed	DOI	Target Context	# Activities
11462975	10.1021/jm9904203	P2X purinoceptor 7	3
17676725	10.1021/jm070114m	P2X purinoceptor 3	2
23510563	10.1016/j.bmc.2013.01.073	P2X purinoceptor 3	2
23510563	10.1016/j.bmc.2013.01.073	P2X purinoceptor 1	2
12213051	10.1021/jm020046y	P2X purinoceptor 1	1
12213051	10.1021/jm020046y	P2X purinoceptor 2	1
12213051	10.1021/jm020046y	P2X purinoceptor 3	1
11462975	10.1021/jm9904203	P2X purinoceptor 1	1
11462975	10.1021/jm9904203	P2X purinoceptor 2	1
11462975	10.1021/jm9904203	P2X purinoceptor 3	1
11462975	10.1021/jm9904203	P2Y purinoceptor 1	1
9632352	10.1021/jm980183o	P2X purinoceptor 1	1
9632352	10.1021/jm980183o	P2X purinoceptor 3	1
17676725	10.1021/jm070114m	P2X purinoceptor 1	1
17676725	10.1021/jm070114m	P2X purinoceptor 7	1
23510563	10.1016/j.bmc.2013.01.073	Unchecked	1

Data from ChEMBL 36 via Core Engine