Compound Detail

CHEMBL384759

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Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384759
Phase	Preclinical
Structure Type	MOL
InChI Key	QGWNDRXFNXRZMB-UUOKFMHZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.2

MW (Da)

-2.45

ALogP

HBA

HBD

252.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Kd 5 meas. best 7.59

IC50 3 meas. best 5.3

EC50 1 meas. best 4.35

Ki 1 meas. best 4.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ras-related protein Rab-7a CHEMBL4105784	Kd	7.59	7.2525	25.8	4
Unchecked CHEMBL612545	IC50	5.3	5.3	5000.0	1
P2Y purinoceptor 6 CHEMBL4714	EC50	4.35	4.35	45000.0	1
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9 CHEMBL4985	IC50	4.23	4.23	59000.0	1
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 CHEMBL3146	IC50	4.17	4.17	67000.0	1
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9 CHEMBL4985	Ki	4.11	4.11	77900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ras-related protein Rab-7a	Kd	=	25.83	nM	7.59	Binding affinity to wild-type Rab7 (unknown origin) assessed as equilibrium diss...	-
Ras-related protein Rab-7a	Kd	=	37.62	nM	7.42	Binding affinity to Rab7 GTPase N161T mutant (unknown origin) assessed as equili...	-
Ras-related protein Rab-7a	Kd	=	92.12	nM	7.04	Binding affinity to Rab7 GTPase V162M mutant (unknown origin) assessed as equili...	-
Ras-related protein Rab-7a	Kd	=	109.2	nM	6.96	Binding affinity to Rab7 GTPase L129F mutant (unknown origin) assessed as equili...	-
Unchecked	IC50	=	5000.0	nM	5.3	Compound was tested for the inhibition of Fucosyltransferase 4 alpha 1,3 at 8.5 ...	-
P2Y purinoceptor 6	EC50	=	45000.0	nM	4.35	Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells as...	16942026
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9	IC50	=	59000.0	nM	4.23	Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fu...	25438767
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5	IC50	=	67000.0	nM	4.17	Inhibitory activity against fucosyltransferase (FucT V) in the presence of fucos...	11459637
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9	Ki	=	77900.0	nM	4.11	Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fu...	25438767

PubMed	DOI	Target Context	# Activities
25438767	10.1016/j.bmc.2014.09.038	4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9	3
16942026	10.1021/jm060485n	P2Y purinoceptor 6	2
28105276	10.1021/acsmedchemlett.6b00373	No relevant target	2
-	10.6019/CHEMBL5096127	Schistosoma mansoni	2
-	10.1016/S0960-894X(97)00189-3	Unchecked	1
11459637	10.1016/s0960-894x(01)00282-7	4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5	1
16884311	10.1021/jm060490r	2-dehydropantoate 2-reductase	1
16942026	10.1021/jm060485n	P2Y purinoceptor 2	1
16942026	10.1021/jm060485n	P2Y purinoceptor 4	1
17410128	10.1038/nature05704	Unchecked	1
21413808	10.1021/jm1013693	Dolichol-phosphate-mannose synthase	1
25438767	10.1016/j.bmc.2014.09.038	Unchecked	1

Data from ChEMBL 36 via Core Engine