Compound Detail

CHEMBL2407634

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2407634
Phase	Preclinical
Structure Type	MOL
InChI Key	AWJJLYZBWRIBCZ-UGTJMOTHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

715.4

MW (Da)

1.47

ALogP

HBA

HBD

302.3

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 4 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925	Ki	5.53	5.2233	2960.0	3
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL4295913	Ki	4.69	4.69	20500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Ki	=	2960.0	nM	5.53	Competitive-inhibition of recombinant human NPP1 expressed in HEK293 cell membra...	30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Ki	=	5000.0	nM	5.3	Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibit...	38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Ki	=	14600.0	nM	4.84	Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (...	30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Ki	=	20500.0	nM	4.69	Competitive-inhibition of Wistar rat NPP1 using p-Nph-5'-TMP as substrate measur...	30108800

PubMed	DOI	Target Context	# Activities
30108800	10.1039/C7MD00015D	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	3
24900736	10.1021/ml400079h	P2X purinoceptor 7	1
38359537	10.1016/j.ejmech.2024.116211	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	1

Data from ChEMBL 36 via Core Engine