Compound Detail

CHEMBL4447011

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1c(-c2cncc(C(F)(F)F)c2)ccc2c1CCNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4447011
Phase	Preclinical
Structure Type	MOL
InChI Key	YMUWRMUGELKLJJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.3

MW (Da)

3.36

ALogP

HBA

HBD

42.0

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	5.57	5.57	2691.5	2
Protein mono-ADP-ribosyltransferase PARP11 CHEMBL2380189	IC50	4.04	4.04	91201.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	2691.53	nM	5.57	Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ...	30655950
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	2700.0	nM	5.57	Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ...	30655950
Protein mono-ADP-ribosyltransferase PARP11	IC50	=	92100.0	nM	4.04	Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ...	30655950
Protein mono-ADP-ribosyltransferase PARP11	IC50	=	91201.08	nM	4.04	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