Compound Detail

CHEMBL1163419

TNP-ATP

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1163419
Name	TNP-ATP
Phase	Preclinical
Structure Type	MOL
InChI Key	LQZBDVDATBCNNN-UHEGPQQHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

717.3

MW (Da)

-1.09

ALogP

HBA

HBD

392.5

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

EC50 4 meas. best 9.05

Ki 2 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 3 CHEMBL2998	EC50	9.05	6.935	0.9	2
P2X purinoceptor 1 CHEMBL2094	EC50	8.22	8.22	6.0	1
P2X purinoceptor 3 CHEMBL2998	IC50	8.0	8.0	10.0	1
P2X purinoceptor 4 CHEMBL2104	Ki	7.31	7.31	48.9	1
P2X2/P2X3 heterotrimeric receptor CHEMBL3831281	IC50	7.21	7.21	62.0	1
P2X purinoceptor 4 CHEMBL2176849	IC50	5.89	5.89	1280.0	1
P2X purinoceptor 2 CHEMBL2531	EC50	5.7	5.7	2000.0	1
P2X purinoceptor 4 CHEMBL2818	IC50	5.33	5.33	4710.0	1
P2X purinoceptor 4 CHEMBL2104	IC50	4.82	4.82	15200.0	1
Unchecked CHEMBL612545	Ki	4.44	4.44	36600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 3	EC50	=	0.9	nM	9.05	Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )	12213051
P2X purinoceptor 1	EC50	=	6.0	nM	8.22	Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )	12213051
P2X purinoceptor 3	IC50	=	10.0	nM	8.0	Antagonist activity at human P2X3 receptor assessed as reduction in calcium leve...	39102524
P2X purinoceptor 4	Ki	=	48.9	nM	7.31	Competitive antagonist activity at human P2X4 receptor expressed in 1321N1 cell ...	23075067
P2X2/P2X3 heterotrimeric receptor	IC50	=	62.0	nM	7.21	Antagonist activity at human P2X2/3 receptor assessed as reduction in calcium le...	39102524
P2X purinoceptor 4	IC50	=	1280.0	nM	5.89	Antagonist activity at mouse P2X4 receptor by cell-based calcium influx assay	23075067
P2X purinoceptor 2	EC50	=	2000.0	nM	5.7	The compound was evaluated for antagonist activity against recombinant human rec...	12213051
P2X purinoceptor 4	IC50	=	4710.0	nM	5.33	Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay	23075067
P2X purinoceptor 3	EC50	=	15200.0	nM	4.82	Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )	12213051
P2X purinoceptor 4	IC50	=	15200.0	nM	4.82	Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as...	23075067
Unchecked	Ki	=	36600.0	nM	4.44	Inhibition of Cryptosporidium parvum recombinant H6-NBD1 of ABC3 transporter ATP...	20207054

PubMed	DOI	Target Context	# Activities
23075067	10.1021/jm300845v	P2X purinoceptor 4	5
12213051	10.1021/jm020046y	P2X purinoceptor 3	2
20207054	10.1016/j.ejmech.2010.02.033	Unchecked	2
12213051	10.1021/jm020046y	P2X purinoceptor 1	1
12213051	10.1021/jm020046y	P2X purinoceptor 2	1
23075067	10.1021/jm300845v	Unchecked	1
23075067	10.1021/jm300845v	P2X purinoceptor 7	1
23075067	10.1021/jm300845v	P2X purinoceptor 3	1
23075067	10.1021/jm300845v	P2X purinoceptor 2	1
23075067	10.1021/jm300845v	P2X purinoceptor 1	1
39102524	10.1021/acs.jmedchem.4c01214	P2X purinoceptor 3	1
39102524	10.1021/acs.jmedchem.4c01214	P2X2/P2X3 heterotrimeric receptor	1

Data from ChEMBL 36 via Core Engine