Compound Detail

CHEMBL3127068

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COc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3127068
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQOMAVUUELJHCB-XNIJJKJLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

0.78

ALogP

HBA

HBD

109.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.05

EC50 1 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.05	6.255	90.0	2
HCT-116 CHEMBL394	IC50	6.92	6.885	120.0	2
HL-60 CHEMBL383	IC50	6.89	6.89	130.0	1
HepG2 CHEMBL395	IC50	6.37	6.37	430.0	1
Hepatitis C virus CHEMBL379	EC50	6.26	6.26	550.0	1
CCRF-CEM CHEMBL382	IC50	5.59	5.59	2570.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.47	5.295	3350.0	2
A549 CHEMBL392	IC50	5.29	5.29	5170.0	1
BJ CHEMBL614358	IC50	4.19	4.19	64300.0	1
MRC5 CHEMBL614181	IC50	4.12	4.12	75300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	90.0	nM	7.05	Cytostatic activity against human K562 cells after 72 hrs by MTT assay	24397620
HCT-116	IC50	=	120.0	nM	6.92	Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay	24397620
HL-60	IC50	=	130.0	nM	6.89	Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay	24397620
HCT-116	IC50	=	140.0	nM	6.85	Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT...	24397620
HepG2	IC50	=	430.0	nM	6.37	Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay	24397620
Hepatitis C virus	EC50	=	550.0	nM	6.26	Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c...	24397620
CCRF-CEM	IC50	=	2570.0	nM	5.59	Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay	24397620
NON-PROTEIN TARGET	IC50	=	3350.0	nM	5.47	Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay	24397620
K562	IC50	=	3450.0	nM	5.46	Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b...	24397620
A549	IC50	=	5170.0	nM	5.29	Cytostatic activity against human A549 cells after 72 hrs by MTT assay	24397620
NON-PROTEIN TARGET	IC50	=	7640.0	nM	5.12	Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay	24397620
BJ	IC50	=	64300.0	nM	4.19	Cytostatic activity against human BJ cells after 72 hrs by MTT assay	24397620
MRC5	IC50	=	75300.0	nM	4.12	Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay	24397620

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	NON-PROTEIN TARGET	2
24397620	10.1021/jm4018948	K562	2
24397620	10.1021/jm4018948	Hepatitis C virus	2
24397620	10.1021/jm4018948	HCT-116	2
24397620	10.1021/jm4018948	Huh-7	2
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	Mycobacterium tuberculosis	1
24397620	10.1021/jm4018948	HL-60	1
24397620	10.1021/jm4018948	HepG2	1
24397620	10.1021/jm4018948	A549	1
24397620	10.1021/jm4018948	BJ	1
24397620	10.1021/jm4018948	MRC5	1

Data from ChEMBL 36 via Core Engine