Compound Detail

CHEMBL3605972

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NC(=O)c1cccc2c1C(=O)N(CCc1ccccc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3605972
Phase	Preclinical
Structure Type	MOL
InChI Key	QMFJNBILTNXCGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

1.98

ALogP

HBA

HBD

63.4

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	Kd	7.5	7.5	32.0	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	Kd	6.75	6.75	178.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	Kd	=	32.0	nM	7.5	Binding affinity to full length recombinant human PARP-1 by fluorescence polariz...	26222319
Poly [ADP-ribose] polymerase 2	Kd	=	178.0	nM	6.75	Binding affinity to full length recombinant human PARP-2 by fluorescence polariz...	26222319
Poly [ADP-ribose] polymerase 2	Kd	=	180.0	nM	6.75	Biochemical Assay: Preferably, for the screening method above cited, both the PA...	-
Poly [ADP-ribose] polymerase 2	Kd	=	180.0	nM	6.75	Biochemical Assay: The assay is based on the use of a probe of formula (IP) that...	-

PubMed	DOI	Target Context	# Activities
26222319	10.1021/acs.jmedchem.5b00680	Poly [ADP-ribose] polymerase 2	1
26222319	10.1021/acs.jmedchem.5b00680	Unchecked	1
26222319	10.1021/acs.jmedchem.5b00680	Poly [ADP-ribose] polymerase 1	1

Data from ChEMBL 36 via Core Engine