Compound Detail

CHEMBL4746309

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N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746309
Phase	Preclinical
Structure Type	MOL
InChI Key	OQXRCISZYORQBS-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

2.56

ALogP

HBA

HBD

88.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-436 CHEMBL4296465	IC50	10.3	9.63	0.1	2
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	9.0	9.0	1.0	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	7.78	7.78	16.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-436	IC50	=	0.05	nM	10.3	Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi...	33120078
Poly [ADP-ribose] polymerase 1	IC50	=	1.0	nM	9.0	Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues)...	33120078
MDA-MB-436	IC50	=	1.1	nM	8.96	Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi...	33120078
Poly [ADP-ribose] polymerase 2	IC50	=	16.6	nM	7.78	Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in...	33120078

PubMed	DOI	Target Context	# Activities
33120078	10.1016/j.bmc.2020.115819	Poly [ADP-ribose] polymerase 1	2
33120078	10.1016/j.bmc.2020.115819	MDA-MB-436	2
33120078	10.1016/j.bmc.2020.115819	Poly [ADP-ribose] polymerase 2	1

Data from ChEMBL 36 via Core Engine