Compound Detail

CHEMBL139216

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Nc1ccc2nc(C(=O)O)cc(O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL139216
Phase	Preclinical
Structure Type	MOL
InChI Key	QZEFSCNILAKRAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

204.2

MW (Da)

1.22

ALogP

HBA

HBD

96.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.54

IC50 1 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tumor necrosis factor receptor superfamily member 16 CHEMBL4762	IC50	5.51	5.51	3100.0	1
SEM CHEMBL4296493	EC50	4.54	4.54	29000.0	1
SUP-B15 CHEMBL4296498	EC50	4.34	4.34	46000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor necrosis factor receptor superfamily member 16	IC50	=	3100.0	nM	5.51	Inhibition of [125I]- NGF binding to extracellular domain of p75 receptor	7473570
SEM	EC50	=	29000.0	nM	4.54	Antiproliferative activity against human SEM cells after 72 hrs by CelTiter-Glo ...	29407975
SUP-B15	EC50	=	46000.0	nM	4.34	Antiproliferative activity against human SUP-B15 cells after 72 hrs by CelTiter-...	29407975

PubMed	DOI	Target Context	# Activities
722758	10.1021/jm00207a017	Rattus norvegicus	2
7473570	10.1021/jm00022a008	Tumor necrosis factor receptor superfamily member 16	1
29407975	10.1016/j.ejmech.2018.01.004	KOPN-8	1
29407975	10.1016/j.ejmech.2018.01.004	SEM	1
29407975	10.1016/j.ejmech.2018.01.004	SUP-B15	1
29407975	10.1016/j.ejmech.2018.01.004	UoC-B1	1
29407975	10.1016/j.ejmech.2018.01.004	HepG2	1
29407975	10.1016/j.ejmech.2018.01.004	BJ	1
29407975	10.1016/j.ejmech.2018.01.004	THLE-2	1

Data from ChEMBL 36 via Core Engine