Compound Detail

CHEMBL4781887

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Nc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4781887
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCZXHBMPYFPNQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

3.14

ALogP

HBA

HBD

65.4

PSA (Å²)

0.65

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	9.625	0.1	2
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	9.05	9.05	0.9	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	8.02	8.02	9.5	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	=	0.9	nM	9.05	Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues)...	33120078
MDA-MB-436	IC50	=	1.13	nM	8.95	Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi...	33120078
Poly [ADP-ribose] polymerase 2	IC50	=	9.5	nM	8.02	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