Compound Detail

CHEMBL578185

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NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578185
Phase	Preclinical
Structure Type	MOL
InChI Key	YTKLAAYEYWFEIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

4.00

ALogP

HBA

HBD

71.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.15

EC50 1 meas. best 7.15

Ki 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	Ki	8.7	8.7	2.0	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	EC50	7.15	7.15	71.0	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	6.15	6.15	710.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	Ki	=	2.0	nM	8.7	Inhibition of PARP1 by scintillation counting	19888760
Poly [ADP-ribose] polymerase 1	EC50	=	71.0	nM	7.15	Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay	19888760
Poly [ADP-ribose] polymerase 1	IC50	=	710.0	nM	6.15	Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated ...	26088338
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	9800.0	nM	5.01	Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincu...	26088338

PubMed	DOI	Target Context	# Activities
19888760	10.1021/jm900697r	Poly [ADP-ribose] polymerase 1	2
26088338	10.1016/j.bmc.2015.05.051	Poly [ADP-ribose] polymerase 1	1
26088338	10.1016/j.bmc.2015.05.051	Dihydroorotate dehydrogenase (quinone), mitochondrial	1

Data from ChEMBL 36 via Core Engine