Compound Detail

CHEMBL4130035

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NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4130035
Phase	Preclinical
Structure Type	MOL
InChI Key	HEZVYNJVGLSNSY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

3.68

ALogP

HBA

HBD

75.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	6.34	6.335	460.0	2
Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777	IC50	5.32	5.32	4786.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	460.0	nM	6.34	Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch...	29748053
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	467.74	nM	6.33	Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch...	29748053
Protein mono-ADP-ribosyltransferase PARP14	IC50	=	4800.0	nM	5.32	Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom...	29748053
Protein mono-ADP-ribosyltransferase PARP14	IC50	=	4786.3	nM	5.32	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