Compound Detail

CHEMBL3422630

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COCC(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)c4cc(OC)ccc4n(C)c3=O)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3422630
Phase	Preclinical
Structure Type	MOL
InChI Key	CYIHQUXKBWFESS-IYARVYRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.6

MW (Da)

0.83

ALogP

HBA

HBD

103.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.15	5.97	710.0	3
NCI-N87 CHEMBL614197	IC50	5.75	5.75	1800.0	1
Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154	IC50	5.54	5.54	2900.0	1
Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164	IC50	4.75	4.75	18000.0	1

Parameter	Value	Units	Species
AUC	2384.19	ng.hr.mL-1	Mus musculus
AUC	54982.41	ng.hr.mL-1	Mus musculus
AUC	49143.57	ng.hr.mL-1	Mus musculus
AUC	93908.01	ng.hr.mL-1	Mus musculus
CL	23.0	mL.min-1.g-1	Mus musculus
CL	16.9	mL.min-1.kg-1	Mus musculus
Cmax	1300.0	nM	Mus musculus
Cmax	27000.0	nM	Mus musculus
Cmax	22000.0	nM	Mus musculus
Cmax	35000.0	nM	Mus musculus
F	42.0	%	Mus musculus
T1/2	2.2	hr	Mus musculus
T1/2	2.2	hr	Mus musculus
T1/2	1.6	hr	Mus musculus
T1/2	5.4	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	1.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	710.0	nM	6.15	Growth inhibition of human DLD1 cells after 14 to 21 days by soft agar assay	25847770
NON-PROTEIN TARGET	IC50	=	1310.0	nM	5.88	Antiproliferative activity against human DBTRG cells containing TCF-luciferase/T...	25847770
NON-PROTEIN TARGET	IC50	=	1310.0	nM	5.88	Growth inhibition of human DBTRG cells after 14 to 21 days by soft agar assay	25847770
NCI-N87	IC50	=	1800.0	nM	5.75	Growth inhibition of human NCI-N87 cells after 14 to 21 days by soft agar assay	25847770
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	2900.0	nM	5.54	Inhibition of GST-tagged Tankyrases 2 (unknown origin) by autoPARsylationassay	25847770
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	18000.0	nM	4.75	Inhibition of GST-tagged Tankyrases 1 (unknown origin) by autoPARsylationassay	25847770

PubMed	DOI	Target Context	# Activities
25847770	10.1016/j.ejmech.2015.03.055	Mus musculus	21
25847770	10.1016/j.ejmech.2015.03.055	NCI-N87	5
25847770	10.1016/j.ejmech.2015.03.055	NON-PROTEIN TARGET	4
25847770	10.1016/j.ejmech.2015.03.055	Poly [ADP-ribose] polymerase tankyrase-1	2
25847770	10.1016/j.ejmech.2015.03.055	Poly [ADP-ribose] polymerase tankyrase-2	2
25847770	10.1016/j.ejmech.2015.03.055	MDCK	2
25847770	10.1016/j.ejmech.2015.03.055	Molecular identity unknown	2
25847770	10.1016/j.ejmech.2015.03.055	No relevant target	1
25847770	10.1016/j.ejmech.2015.03.055	Cytochrome P450 3A4	1
25847770	10.1016/j.ejmech.2015.03.055	ADMET	1
25847770	10.1016/j.ejmech.2015.03.055	Liver	1
25847770	10.1016/j.ejmech.2015.03.055	Plasma	1
25847770	10.1016/j.ejmech.2015.03.055	GBM	1
25847770	10.1016/j.ejmech.2015.03.055	SW480	1
25847770	10.1016/j.ejmech.2015.03.055	DLD-1	1

Data from ChEMBL 36 via Core Engine