Compound Detail

CHEMBL4648447

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O=C(O)c1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4648447
Phase	Preclinical
Structure Type	MOL
InChI Key	GSZLJYACJIRCIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.3

MW (Da)

1.74

ALogP

HBA

HBD

102.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tryptophan 2,3-dioxygenase CHEMBL2140	IC50	7.15	7.15	71.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	6.94	6.94	114.0	1
HepG2 CHEMBL395	IC50	4.68	4.68	21030.0	1
U-87 MG CHEMBL614247	IC50	4.67	4.67	21300.0	1
HCT-116 CHEMBL394	IC50	4.65	4.65	22330.0	1
A549 CHEMBL392	IC50	4.59	4.59	25450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tryptophan 2,3-dioxygenase	IC50	=	71.0	nM	7.15	Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formati...	32871341
Indoleamine 2,3-dioxygenase 1	IC50	=	114.0	nM	6.94	Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine format...	32871341
HepG2	IC50	=	21030.0	nM	4.68	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31830637
U-87 MG	IC50	=	21300.0	nM	4.67	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31830637
HCT-116	IC50	=	22330.0	nM	4.65	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31830637
A549	IC50	=	25450.0	nM	4.59	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31830637

PubMed	DOI	Target Context	# Activities
31830637	10.1016/j.ejmech.2019.111949	HepG2	6
31830637	10.1016/j.ejmech.2019.111949	ADMET	6
31830637	10.1016/j.ejmech.2019.111949	Mus musculus	3
31830637	10.1016/j.ejmech.2019.111949	U-87 MG	1
31830637	10.1016/j.ejmech.2019.111949	A549	1
31830637	10.1016/j.ejmech.2019.111949	HCT-116	1
31830637	10.1016/j.ejmech.2019.111949	L02	1
31830637	10.1016/j.ejmech.2019.111949	H22	1
32871341	10.1016/j.ejmech.2020.112703	Indoleamine 2,3-dioxygenase 1	1
32871341	10.1016/j.ejmech.2020.112703	Tryptophan 2,3-dioxygenase	1

Data from ChEMBL 36 via Core Engine