Compound Detail

CHEMBL72928

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72928
Phase	Preclinical
Structure Type	MOL
InChI Key	QCDAWXDDXYQEJJ-QYYRPYCUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.2

MW (Da)

-1.00

ALogP

HBA

HBD

119.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 7.77

IC50 2 meas. best 5.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	EC50	7.77	7.77	17.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	7.5	7.5	32.0	1
Trypanosoma cruzi CHEMBL368	EC50	6.26	6.26	550.0	1
Hepatitis C virus CHEMBL379	EC50	5.92	5.92	1200.0	1
RNA-directed RNA polymerase CHEMBL4296320	EC50	5.92	5.92	1200.0	1
Tick-borne encephalitis virus CHEMBL4296604	EC50	5.8	5.8	1600.0	1
Trichomonas vaginalis CHEMBL612884	IC50	5.79	5.79	1610.0	1
MRC5 CHEMBL614181	EC50	5.31	5.31	4920.0	1
Leishmania infantum CHEMBL612848	EC50	4.56	4.56	27500.0	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	EC50	=	17.0	nM	7.77	Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par...	33667845
Trypanosoma brucei brucei	EC50	=	32.0	nM	7.5	Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite...	33667845
Trypanosoma cruzi	EC50	=	550.0	nM	6.26	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum...	33667845
RNA-directed RNA polymerase	EC50	=	1200.0	nM	5.92	Inhibition HCV RNA replication	15084127
Hepatitis C virus	EC50	=	1200.0	nM	5.92	Antiviral activity against Hepatitis C virus infected in mouse HB-1 cells after ...	25282652
Tick-borne encephalitis virus	EC50	=	1600.0	nM	5.8	Antiviral activity against TBEV infected in porcine PS cells assessed as r inhib...	38128296
Trichomonas vaginalis	IC50	=	1610.0	nM	5.79	Growth inhibition of Trichomonas vaginalis T1 after 24 hrs by hemocytometry	22579483
MRC5	EC50	=	4920.0	nM	5.31	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af...	33667845
Leishmania infantum	EC50	=	27500.0	nM	4.56	Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ...	33667845
RNA-directed RNA polymerase	IC50	=	28000.0	nM	4.55	Inhibition HCV NS5B-mediated RNA synthesis	15084127

PubMed	DOI	Target Context	# Activities
2066992	10.1021/jm00111a040	Vero	7
2066992	10.1021/jm00111a040	ADMET	6
33667845	10.1016/j.ejmech.2021.113290	ADMET	4
2066992	10.1021/jm00111a040	HeLa	2
15084127	10.1021/jm030424e	RNA-directed RNA polymerase	2
22579483	10.1016/j.bmcl.2012.03.087	Trichomonas vaginalis	2
38128296	10.1016/j.bmc.2023.117552	Tick-borne encephalitis virus	1
33667845	10.1016/j.ejmech.2021.113290	Trypanosoma brucei rhodesiense	1
33667845	10.1016/j.ejmech.2021.113290	Trypanosoma cruzi	1
33667845	10.1016/j.ejmech.2021.113290	MRC5	1
33667845	10.1016/j.ejmech.2021.113290	Leishmania infantum	1
33667845	10.1016/j.ejmech.2021.113290	Macrophage	1
33667845	10.1016/j.ejmech.2021.113290	Trypanosoma brucei brucei	1
25282652	10.1016/j.bmc.2014.08.024	Hepatitis C virus	1
2066992	10.1021/jm00111a040	MT4	1
2066992	10.1021/jm00111a040	MOLT-4F	1
2066992	10.1021/jm00111a040	Raji	1
2066992	10.1021/jm00111a040	L1210	1

Data from ChEMBL 36 via Core Engine