Compound Detail

CHEMBL3094234

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O=C(NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3094234
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTFUBPOPIVYCLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.7

MW (Da)

2.99

ALogP

HBA

HBD

113.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	10.3	10.3	0.1	1
A2780 CHEMBL614004	IC50	9.6	9.6	0.2	1
HCT-116 CHEMBL394	IC50	8.28	8.28	5.3	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.31	7.31	49.0	1

Parameter	Value	Units	Species
AUC	7018.0	ng.hr.mL-1	Mus musculus
CL	118.42	mL.min-1.kg-1	Mus musculus
Cmax	28982.39	nM	Mus musculus
T1/2	0.45	hr	Mus musculus
Tmax	0.08	hr	Mus musculus
Vd	4.6	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.05	nM	10.3	Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr...	24164086
A2780	IC50	=	0.25	nM	9.6	Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr...	24164086
HCT-116	IC50	=	5.3	nM	8.28	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	24164086
Nicotinamide phosphoribosyltransferase	IC50	=	49.0	nM	7.31	Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substr...	24164086

PubMed	DOI	Target Context	# Activities
24164086	10.1021/jm4009949	Mus musculus	8
24164086	10.1021/jm4009949	HCT-116	3
24164086	10.1021/jm4009949	Nicotinamide phosphoribosyltransferase	1
24164086	10.1021/jm4009949	MCF7	1
24164086	10.1021/jm4009949	A2780	1

Data from ChEMBL 36 via Core Engine