Compound Detail

CHEMBL4105294

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Cc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4105294
Phase	Preclinical
Structure Type	MOL
InChI Key	JCSJNSARRWNXLR-IDTAVKCVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

321.4

MW (Da)

0.57

ALogP

HBA

HBD

100.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H15N3O4S
MW	321.36
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	0.13

Activity Summary

IC50 12 meas. best 7.7

EC50 2 meas. best 7.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.7	7.7	20.0	1
HCT-116 CHEMBL394	IC50	7.3	7.23	50.0	2
Hepatitis C virus CHEMBL379	EC50	7.22	7.09	60.0	2
K562 CHEMBL385	IC50	6.85	6.85	140.0	1
BJ CHEMBL614358	IC50	6.82	6.82	150.0	1
U2OS CHEMBL615023	IC50	6.7	6.7	200.0	1
HL-60 CHEMBL383	IC50	6.68	6.68	210.0	1
A549 CHEMBL392	IC50	6.68	6.68	210.0	1
HepG2 CHEMBL395	IC50	6.36	6.36	440.0	1
HeLa S3 CHEMBL4296436	IC50	6.14	6.14	720.0	1
Unchecked CHEMBL612545	IC50	6.14	6.14	720.0	1
MRC5 CHEMBL614181	IC50	5.78	5.78	1660.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	20.0	nM	7.7	Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel...	28221790
HCT-116	IC50	=	50.0	nM	7.3	Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after...	28221790
Hepatitis C virus	EC50	=	60.0	nM	7.22	Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r...	28221790
HCT-116	IC50	=	70.0	nM	7.16	Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in...	28221790
Hepatitis C virus	EC50	=	110.0	nM	6.96	Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r...	28221790
K562	IC50	=	140.0	nM	6.85	Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7...	28221790
BJ	IC50	=	150.0	nM	6.82	Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ...	28221790
U2OS	IC50	=	200.0	nM	6.7	Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7...	28221790
HL-60	IC50	=	210.0	nM	6.68	Cytotoxicity against human HL60 cells assessed as reduction in cell viability af...	28221790
A549	IC50	=	210.0	nM	6.68	Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7...	28221790
HepG2	IC50	=	440.0	nM	6.36	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	28221790
Unchecked	IC50	=	720.0	nM	6.14	Cytotoxicity against human K562-TAX cells assessed as cell growth inhibition aft...	28221790
HeLa S3	IC50	=	720.0	nM	6.14	Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ...	28221790
MRC5	IC50	=	1660.0	nM	5.78	Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7...	28221790

Literature References

PubMed	DOI	Target Context	# Activities
28221790	10.1021/acs.jmedchem.6b01766	CCRF-CEM	16
28221790	10.1021/acs.jmedchem.6b01766	Hepatitis C virus	2
28221790	10.1021/acs.jmedchem.6b01766	Unchecked	2
28221790	10.1021/acs.jmedchem.6b01766	HCT-116	2
28221790	10.1021/acs.jmedchem.6b01766	BJ	1
28221790	10.1021/acs.jmedchem.6b01766	MRC5	1
28221790	10.1021/acs.jmedchem.6b01766	K562	1
28221790	10.1021/acs.jmedchem.6b01766	U2OS	1
28221790	10.1021/acs.jmedchem.6b01766	HL-60	1
28221790	10.1021/acs.jmedchem.6b01766	HepG2	1
28221790	10.1021/acs.jmedchem.6b01766	HeLa S3	1
28221790	10.1021/acs.jmedchem.6b01766	A549	1
28221790	10.1021/acs.jmedchem.6b01766	Huh-7	1

Data from ChEMBL 36 via Core Engine