Compound Detail

CHEMBL4786854

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CNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786854
Phase	Preclinical
Structure Type	MOL
InChI Key	NSRSVDVZPFIILV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.5

MW (Da)

2.36

ALogP

HBA

HBD

94.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-436 CHEMBL4296465	IC50	11.0	10.23	0.0	2
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	9.1	9.1	0.8	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	7.97	7.97	10.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-436	IC50	=	0.01	nM	11.0	Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi...	33120078
MDA-MB-436	IC50	=	0.35	nM	9.46	Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi...	33120078
Poly [ADP-ribose] polymerase 1	IC50	=	0.8	nM	9.1	Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues)...	33120078
Poly [ADP-ribose] polymerase 2	IC50	=	10.8	nM	7.97	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