Compound Detail

CHEMBL4577063

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CC(=O)c1cccc(-c2ccc3c(c2)CCNC3=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4577063
Phase	Preclinical
Structure Type	MOL
InChI Key	DCVQXQUORFSGCT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

265.3

MW (Da)

2.84

ALogP

HBA

HBD

46.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	5.81	5.805	1548.8	2
Protein mono-ADP-ribosyltransferase PARP11 CHEMBL2380189	IC50	5.31	5.31	4897.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	1548.82	nM	5.81	Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ...	30655950
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	1600.0	nM	5.8	Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ...	30655950
Protein mono-ADP-ribosyltransferase PARP11	IC50	=	4900.0	nM	5.31	Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ...	30655950
Protein mono-ADP-ribosyltransferase PARP11	IC50	=	4897.79	nM	5.31	Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ...	30655950

PubMed	DOI	Target Context	# Activities
30655950	10.1021/acsmedchemlett.8b00429	Protein mono-ADP-ribosyltransferase PARP10	2
30655950	10.1021/acsmedchemlett.8b00429	Protein mono-ADP-ribosyltransferase PARP11	2
30655950	10.1021/acsmedchemlett.8b00429	Unchecked	1

Data from ChEMBL 36 via Core Engine