Compound Detail

CHEMBL129469

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Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL129469
Phase	Preclinical
Structure Type	MOL
InChI Key	AJVKXNXJKJUXAE-LPWJYYESSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.2

MW (Da)

-1.42

ALogP

HBA

HBD

130.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.89

EC50 2 meas. best 5.14

Ki 2 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosylhomocysteinase CHEMBL6076	Ki	6.32	6.32	480.0	1
FM3A CHEMBL614297	EC50	5.14	5.14	7200.0	1
Plasmodium falciparum CHEMBL364	EC50	5.13	5.13	7400.0	1
Adenosylhomocysteinase CHEMBL2664	Ki	5.1	5.1	7900.0	1
Adenosylhomocysteinase CHEMBL2664	IC50	4.89	4.43	13000.0	3
Adenosylhomocysteinase CHEMBL6076	IC50	4.89	4.89	13000.0	2
Unchecked CHEMBL612545	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosylhomocysteinase	Ki	=	480.0	nM	6.32	Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydr...	14592485
FM3A	EC50	=	7200.0	nM	5.14	Inhibitory activity against mammalian FM3A cell	14592485
Plasmodium falciparum	EC50	=	7400.0	nM	5.13	Inhibitory activity against Plasmodium falciparum	14592485
Adenosylhomocysteinase	Ki	=	7900.0	nM	5.1	Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase	14592485
Adenosylhomocysteinase	IC50	=	13000.0	nM	4.89	Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydr...	14592485
Adenosylhomocysteinase	IC50	=	13000.0	nM	4.89	Inhibition of Plasmodium falciparum SAHH	18295495
Adenosylhomocysteinase	IC50	=	13000.0	nM	4.89	Inhibition of human recombinant SAHH	18374570
Adenosylhomocysteinase	IC50	=	63000.0	nM	4.2	Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase	14592485
Adenosylhomocysteinase	IC50	=	63000.0	nM	4.2	Inhibition of human SAHH	18295495
Unchecked	IC50	=	63000.0	nM	4.2	Inhibition of Plasmodium falciparum recombinant SAHH	18374570

PubMed	DOI	Target Context	# Activities
14592485	10.1016/j.bmcl.2003.08.074	Adenosylhomocysteinase	5
18295495	10.1016/j.bmc.2008.01.046	Adenosylhomocysteinase	2
18374570	10.1016/j.bmcl.2008.03.029	Unchecked	2
14592485	10.1016/j.bmcl.2003.08.074	FM3A	1
14592485	10.1016/j.bmcl.2003.08.074	Plasmodium falciparum	1
14592485	10.1016/j.bmcl.2003.08.074	Unchecked	1
18295495	10.1016/j.bmc.2008.01.046	Unchecked	1
18374570	10.1016/j.bmcl.2008.03.029	Adenosylhomocysteinase	1

Data from ChEMBL 36 via Core Engine