Compound Detail

CHEMBL4126241

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NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4126241
Phase	Preclinical
Structure Type	MOL
InChI Key	XGDCQDJOXZATEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

3.54

ALogP

HBA

HBD

75.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777	IC50	5.98	5.935	1047.1	2
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	5.97	5.965	1071.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein mono-ADP-ribosyltransferase PARP14	IC50	=	1047.13	nM	5.98	Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom...	29748053
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	1071.52	nM	5.97	Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch...	29748053
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	1100.0	nM	5.96	Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch...	29748053
Protein mono-ADP-ribosyltransferase PARP14	IC50	=	1300.0	nM	5.89	Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom...	29748053

PubMed	DOI	Target Context	# Activities
29748053	10.1016/j.bmcl.2018.04.056	Protein mono-ADP-ribosyltransferase PARP14	2
29748053	10.1016/j.bmcl.2018.04.056	Protein mono-ADP-ribosyltransferase PARP10	2

Data from ChEMBL 36 via Core Engine