Compound Detail

CHEMBL5195834

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CCc1cc2ncc(CN3CC[C@H](Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5195834
Phase	Preclinical
Structure Type	MOL
InChI Key	HBJRTNJBCUCSST-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

1.93

ALogP

HBA

HBD

103.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	7.48	6.66	33.0	2
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	6.86	6.12	137.0	2
DLD-1 CHEMBL614285	IC50	4.11	4.11	77130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	IC50	=	33.0	nM	7.48	Inhibition of PARP-1 (unknown origin)	36343904
Poly [ADP-ribose] polymerase 2	IC50	=	137.0	nM	6.86	Inhibition of PARP-2 (unknown origin)	36343904
Poly [ADP-ribose] polymerase 1	IC50	=	1456.0	nM	5.84	Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac...	36343904
Poly [ADP-ribose] polymerase 2	IC50	=	4171.0	nM	5.38	Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac...	36343904
DLD-1	IC50	=	77130.0	nM	4.11	Antiproliferative activity against human DLD-1 cells harbouring wild type BRCA a...	36343904

PubMed	DOI	Target Context	# Activities
36343904	10.1016/j.bmcl.2022.129046	Poly [ADP-ribose] polymerase 1	2
36343904	10.1016/j.bmcl.2022.129046	Poly [ADP-ribose] polymerase 2	2
36343904	10.1016/j.bmcl.2022.129046	DLD-1	2

Data from ChEMBL 36 via Core Engine