Compound Detail

CHEMBL4169576

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1nc(N)c2ncn([C@@H]3C(F)=C(CO)[C@@H](O)[C@H]3O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4169576
Phase	Preclinical
Structure Type	MOL
InChI Key	QZPNFXSVURXZQT-PRJMDXOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.3

MW (Da)

-1.52

ALogP

HBA

HBD

156.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.66	4.66	21900.0	1
MDA-MB-231 CHEMBL400	IC50	4.64	4.64	22770.0	1
SNU-638 CHEMBL614935	IC50	4.49	4.49	32190.0	1
A549 CHEMBL392	IC50	4.07	4.07	85430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	21900.0	nM	4.66	Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a...	29906687
MDA-MB-231	IC50	=	22770.0	nM	4.64	Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili...	29906687
SNU-638	IC50	=	32190.0	nM	4.49	Cytotoxicity against human SNU638 cells assessed as decrease in cell viability a...	29906687
A549	IC50	=	85430.0	nM	4.07	Cytotoxicity against human A549 cells assessed as decrease in cell viability aft...	29906687

PubMed	DOI	Target Context	# Activities
29906687	10.1016/j.ejmech.2018.06.003	A549	1
29906687	10.1016/j.ejmech.2018.06.003	HCT-116	1
29906687	10.1016/j.ejmech.2018.06.003	SNU-638	1
29906687	10.1016/j.ejmech.2018.06.003	MDA-MB-231	1
29906687	10.1016/j.ejmech.2018.06.003	SK-HEP1	1
29906687	10.1016/j.ejmech.2018.06.003	PC-3	1

Data from ChEMBL 36 via Core Engine