Compound Detail

CHEMBL3126905

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C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N(C)C)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3126905
Phase	Preclinical
Structure Type	MOL
InChI Key	FODUIMWZKXSZFU-SDBHATRESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

318.3

MW (Da)

-0.91

ALogP

HBA

HBD

103.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H18N4O4
MW	318.33
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	0.37

Activity Summary

IC50 12 meas. best 7.05

EC50 2 meas. best 7.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	7.16	7.08	70.0	2
CCRF-CEM CHEMBL382	IC50	7.05	7.05	90.0	1
K562 CHEMBL385	IC50	6.96	6.77	110.0	2
HCT-116 CHEMBL394	IC50	6.75	6.645	180.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.62	6.355	240.0	2
HL-60 CHEMBL383	IC50	6.54	6.54	290.0	1
A549 CHEMBL392	IC50	6.41	6.41	390.0	1
BJ CHEMBL614358	IC50	6.39	6.39	410.0	1
HepG2 CHEMBL395	IC50	5.88	5.88	1320.0	1
MRC5 CHEMBL614181	IC50	4.44	4.44	36100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	70.0	nM	7.16	Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c...	24397620
CCRF-CEM	IC50	=	90.0	nM	7.05	Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay	24397620
Hepatitis C virus	EC50	=	100.0	nM	7.0	Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c...	24397620
K562	IC50	=	110.0	nM	6.96	Cytostatic activity against human K562 cells after 72 hrs by MTT assay	24397620
HCT-116	IC50	=	180.0	nM	6.75	Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay	24397620
NON-PROTEIN TARGET	IC50	=	240.0	nM	6.62	Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay	24397620
K562	IC50	=	260.0	nM	6.58	Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b...	24397620
HL-60	IC50	=	290.0	nM	6.54	Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay	24397620
HCT-116	IC50	=	290.0	nM	6.54	Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT...	24397620
A549	IC50	=	390.0	nM	6.41	Cytostatic activity against human A549 cells after 72 hrs by MTT assay	24397620
BJ	IC50	=	410.0	nM	6.39	Cytostatic activity against human BJ cells after 72 hrs by MTT assay	24397620
NON-PROTEIN TARGET	IC50	=	810.0	nM	6.09	Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay	24397620
HepG2	IC50	=	1320.0	nM	5.88	Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay	24397620
MRC5	IC50	=	36100.0	nM	4.44	Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay	24397620

Literature References

PubMed	DOI	Target Context	# Activities
24397620	10.1021/jm4018948	CCRF-CEM	8
24397620	10.1021/jm4018948	Staphylococcus aureus	2
24397620	10.1021/jm4018948	Escherichia coli	2
24397620	10.1021/jm4018948	Pseudomonas aeruginosa	2
24397620	10.1021/jm4018948	Huh-7	2
24397620	10.1021/jm4018948	Hepatitis C virus	2
24397620	10.1021/jm4018948	K562	2
24397620	10.1021/jm4018948	HCT-116	2
24397620	10.1021/jm4018948	NON-PROTEIN TARGET	2
24397620	10.1021/jm4018948	HL-60	1
24397620	10.1021/jm4018948	A549	1
24397620	10.1021/jm4018948	BJ	1
24397620	10.1021/jm4018948	Mycobacterium tuberculosis	1
24397620	10.1021/jm4018948	Candida tropicalis	1
24397620	10.1021/jm4018948	Pichia kudriavzevii	1
24397620	10.1021/jm4018948	Candida parapsilosis	1
24397620	10.1021/jm4018948	Candida albicans	1
24397620	10.1021/jm4018948	HepG2	1
24397620	10.1021/jm4018948	MRC5	1
24397620	10.1021/jm4018948	Staphylococcus haemolyticus	1

Data from ChEMBL 36 via Core Engine