Compound Detail

CHEMBL3126915

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Cc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3126915
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMCMFSZUAWKIPE-UGKPPGOTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

391.2

MW (Da)

-0.04

ALogP

HBA

HBD

100.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H14IN3O4
MW	391.17
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	0.81

Activity Summary

IC50 11 meas. best 5.58

EC50 2 meas. best 5.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	5.67	5.365	2160.0	2
HL-60 CHEMBL383	IC50	5.58	5.58	2650.0	1
HepG2 CHEMBL395	IC50	5.46	5.46	3460.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.39	5.145	4080.0	2
HCT-116 CHEMBL394	IC50	5.33	5.225	4720.0	2
CCRF-CEM CHEMBL382	IC50	5.26	5.26	5480.0	1
A549 CHEMBL392	IC50	4.91	4.91	12200.0	1
MRC5 CHEMBL614181	IC50	4.88	4.88	13300.0	1
K562 CHEMBL385	IC50	4.75	4.75	17800.0	1
Mycobacterium tuberculosis CHEMBL360	IC50	4.29	4.29	51400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	2160.0	nM	5.67	Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c...	24397620
HL-60	IC50	=	2650.0	nM	5.58	Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay	24397620
HepG2	IC50	=	3460.0	nM	5.46	Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay	24397620
NON-PROTEIN TARGET	IC50	=	4080.0	nM	5.39	Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay	24397620
HCT-116	IC50	=	4720.0	nM	5.33	Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay	24397620
CCRF-CEM	IC50	=	5480.0	nM	5.26	Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay	24397620
HCT-116	IC50	=	7570.0	nM	5.12	Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT...	24397620
Hepatitis C virus	EC50	=	8750.0	nM	5.06	Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c...	24397620
A549	IC50	=	12200.0	nM	4.91	Cytostatic activity against human A549 cells after 72 hrs by MTT assay	24397620
NON-PROTEIN TARGET	IC50	=	12600.0	nM	4.9	Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay	24397620
MRC5	IC50	=	13300.0	nM	4.88	Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay	24397620
K562	IC50	=	17800.0	nM	4.75	Cytostatic activity against human K562 cells after 72 hrs by MTT assay	24397620
Mycobacterium tuberculosis	IC50	=	51400.0	nM	4.29	Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a...	24397620

Literature References

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

Data from ChEMBL 36 via Core Engine