Compound Detail

CHEMBL3891329

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O=C1NN=C2CCCc3[nH]c4cccc1c4c32

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3891329
Phase	Preclinical
Structure Type	MOL
InChI Key	GGJVOTFHPYZESL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

225.2

MW (Da)

1.95

ALogP

HBA

HBD

57.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 17 meas. best 8.72

EC50 1 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	8.72	7.7767	1.9	3
Poly [ADP-ribose] polymerase 1 CHEMBL3105	EC50	8.44	8.44	3.6	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	8.0	7.0533	10.0	3
Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154	IC50	6.85	6.85	140.0	1
Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083	IC50	6.7	6.7	199.0	1
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 2	IC50	=	1.9	nM	8.72	PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu...	-
Poly [ADP-ribose] polymerase 2	IC50	=	1.9	nM	8.72	Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ...	33264017
Poly [ADP-ribose] polymerase 1	EC50	=	3.6	nM	8.44	Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O...	33264017
Poly [ADP-ribose] polymerase 1	IC50	=	10.0	nM	8.0	PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi...	-
Poly [ADP-ribose] polymerase 1	IC50	=	10.2	nM	7.99	Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ...	33264017
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	140.0	nM	6.85	Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com...	-
Protein mono-ADP-ribosyltransferase PARP3	IC50	=	199.0	nM	6.7	PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu...	-
Poly [ADP-ribose] polymerase 2	IC50	=	1300.0	nM	5.89	Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc...	-
Unchecked	IC50	=	1900.0	nM	5.72	Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc...	-
Poly [ADP-ribose] polymerase 1	IC50	=	6700.0	nM	5.17	Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr...	-

PubMed	DOI	Target Context	# Activities
33264017	10.1021/acs.jmedchem.0c01346	Poly [ADP-ribose] polymerase 1	2
33264017	10.1021/acs.jmedchem.0c01346	Poly [ADP-ribose] polymerase 2	1

Data from ChEMBL 36 via Core Engine