Compound Detail

CHEMBL4169422

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Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1I

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4169422
Phase	Preclinical
Structure Type	MOL
InChI Key	BMHGIJYCYNMHFI-PRJMDXOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.1

MW (Da)

-1.08

ALogP

HBA

HBD

121.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	4.1	4.1	79790.0	1
PC-3 CHEMBL390	IC50	4.08	4.08	82890.0	1
SNU-638 CHEMBL614935	IC50	4.08	4.08	83650.0	1
HCT-116 CHEMBL394	IC50	4.0	4.0	99840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	79790.0	nM	4.1	Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili...	29906687
SNU-638	IC50	=	83650.0	nM	4.08	Cytotoxicity against human SNU638 cells assessed as decrease in cell viability a...	29906687
PC-3	IC50	=	82890.0	nM	4.08	Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte...	29906687
HCT-116	IC50	=	99840.0	nM	4.0	Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a...	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