Compound Detail

CHEMBL5179882

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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	CHEMBL5179882
Phase	Preclinical
Structure Type	MOL
InChI Key	HBJRTNJBCUCSST-QGZVFWFLSA-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 6 meas. best 9.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	9.31	9.02	0.5	2
DLD-1 CHEMBL614285	IC50	8.32	6.34	4.8	2
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	6.88	6.2	133.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	IC50	=	0.49	nM	9.31	Inhibition of PARP-1 (unknown origin)	36343904
Poly [ADP-ribose] polymerase 1	IC50	=	1.85	nM	8.73	Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac...	36343904
DLD-1	IC50	=	4.82	nM	8.32	Antiproliferative activity against human DLD-1 cells harbouring BRCA-2 mutant as...	36343904
Poly [ADP-ribose] polymerase 2	IC50	=	133.0	nM	6.88	Inhibition of PARP-2 (unknown origin)	36343904
Poly [ADP-ribose] polymerase 2	IC50	=	3005.0	nM	5.52	Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac...	36343904
DLD-1	IC50	=	43750.0	nM	4.36	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