Compound Detail

CHEMBL5639789

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O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5639789
Phase	Preclinical
Structure Type	MOL
InChI Key	BANSZVBMEHYKAV-GJZGRUSLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

562.5

MW (Da)

2.30

ALogP

HBA

HBD

103.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 9.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188	IC50	9.25	9.25	0.6	1
NCI-H1373 CHEMBL4296389	IC50	8.39	8.39	4.1	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	6.66	6.66	221.0	1
Protein mono-ADP-ribosyltransferase PARP12 CHEMBL2429709	IC50	6.44	6.44	360.0	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	6.31	6.31	492.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.7	5.7	2010.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.12	5.12	7550.0	1

Parameter	Value	Units	Species
AUC	680.0	ng.hr.mL-1	Mus musculus
AUC	1146.0	ng.hr.mL-1	Mus musculus
AUC	3477.0	ng.hr.mL-1	Canis lupus familiaris
AUC	7860.0	ng.hr.mL-1	Canis lupus familiaris
CL	49.2	mL.min-1.kg-1	Mus musculus
CL	7.5	mL.min-1.kg-1	Canis lupus familiaris
CL	19.8	mL.min-1.kg-1	Homo sapiens
CL	79.2	mL.min-1.kg-1	Macaca mulatta
CL	9.1	mL.min-1.kg-1	Canis lupus familiaris
CL	88.8	mL.min-1.kg-1	Rattus norvegicus
CL	141.0	mL.min-1.kg-1	Mus musculus
Cmax	752.0	ug.mL-1	Mus musculus
Cmax	2303.0	ug.mL-1	Canis lupus familiaris
F	33.9	%	Mus musculus
F	45.2	%	Canis lupus familiaris
T1/2	0.7	hr	Mus musculus
T1/2	3.7	hr	Mus musculus
T1/2	1.3	hr	Canis lupus familiaris
T1/2	3.6	hr	Canis lupus familiaris
Tmax	0.4	hr	Mus musculus
Tmax	0.41	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein mono-ADP-ribosyltransferase TIPARP	IC50	=	0.56	nM	9.25	Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 ...	37826932
NCI-H1373	IC50	=	4.1	nM	8.39	Antiproliferative activity against human NCI-H1373 cells assessed as inhibition ...	37826932
Poly [ADP-ribose] polymerase 2	IC50	=	221.0	nM	6.66	Inhibition of PARP2 (unknown origin)	37826932
Protein mono-ADP-ribosyltransferase PARP12	IC50	=	360.0	nM	6.44	Inhibition of PARP12 (unknown origin)	37826932
Poly [ADP-ribose] polymerase 1	IC50	=	492.0	nM	6.31	Inhibition of PARP1 (unknown origin)	37826932
Cytochrome P450 2C9	IC50	=	2010.0	nM	5.7	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	37826932
Cytochrome P450 2C19	IC50	=	7550.0	nM	5.12	Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate p...	37826932

PubMed	DOI	Target Context	# Activities
37826932	10.1016/j.ejmech.2023.115836	ADMET	34
37826932	10.1016/j.ejmech.2023.115836	No relevant target	6
37826932	10.1016/j.ejmech.2023.115836	NCI-H1373	2
37826932	10.1016/j.ejmech.2023.115836	MDA-MB-436	2
37826932	10.1016/j.ejmech.2023.115836	Voltage-gated inwardly rectifying potassium channel KCNH2	1
37826932	10.1016/j.ejmech.2023.115836	Protein mono-ADP-ribosyltransferase TIPARP	1
37826932	10.1016/j.ejmech.2023.115836	Cytochrome P450 3A4	1
37826932	10.1016/j.ejmech.2023.115836	Cytochrome P450 2D6	1
37826932	10.1016/j.ejmech.2023.115836	Cytochrome P450 2C19	1
37826932	10.1016/j.ejmech.2023.115836	Cytochrome P450 2C9	1
37826932	10.1016/j.ejmech.2023.115836	Cytochrome P450 1A2	1
37826932	10.1016/j.ejmech.2023.115836	Protein mono-ADP-ribosyltransferase PARP14	1
37826932	10.1016/j.ejmech.2023.115836	Protein mono-ADP-ribosyltransferase PARP12	1
37826932	10.1016/j.ejmech.2023.115836	Protein mono-ADP-ribosyltransferase PARP11	1
37826932	10.1016/j.ejmech.2023.115836	Poly [ADP-ribose] polymerase 2	1
37826932	10.1016/j.ejmech.2023.115836	Poly [ADP-ribose] polymerase 1	1
37826932	10.1016/j.ejmech.2023.115836	Unchecked	1

Data from ChEMBL 36 via Core Engine