Compound Detail

CHEMBL4300931

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O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4300931
Phase	Preclinical
Structure Type	MOL
InChI Key	KXGSYSDSQRXROA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.3

MW (Da)

2.04

ALogP

HBA

HBD

64.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tryptophan 2,3-dioxygenase CHEMBL2140	IC50	7.16	7.16	70.0	2
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	7.0	7.0	100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tryptophan 2,3-dioxygenase	IC50	=	70.0	nM	7.16	Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formati...	32871341
Tryptophan 2,3-dioxygenase	IC50	=	70.0	nM	7.16	Inhibition of TDO (unknown origin)	35696861
Indoleamine 2,3-dioxygenase 1	IC50	=	100.0	nM	7.0	Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine format...	32871341
Indoleamine 2,3-dioxygenase 1	IC50	=	100.0	nM	7.0	Inhibition of IDO1 (unknown origin)	35696861

PubMed	DOI	Target Context	# Activities
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
35696861	10.1016/j.ejmech.2022.114524	Indoleamine 2,3-dioxygenase 1	1
35696861	10.1016/j.ejmech.2022.114524	Tryptophan 2,3-dioxygenase	1

Data from ChEMBL 36 via Core Engine