Compound Detail

CHEMBL4545004

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CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4545004
Phase	Preclinical
Structure Type	MOL
InChI Key	SWZUEZDIXYKAGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

1.68

ALogP

HBA

HBD

58.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.75

Ki 3 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tryptophan 2,3-dioxygenase CHEMBL2140	IC50	6.75	6.185	180.0	2
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	6.75	6.175	180.0	2
Tryptophan 2,3-dioxygenase CHEMBL2140	Ki	6.38	6.38	420.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	Ki	5.22	5.22	5970.0	1
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	Ki	5.05	5.05	8850.0	1
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	IC50	4.63	4.48	23290.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	180.0	nM	6.75	Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reductio...	31580660
Tryptophan 2,3-dioxygenase	IC50	=	180.0	nM	6.75	Inhibition of human TDO transfected in HEK293 cells assessed as reduction in kyn...	31580660
Tryptophan 2,3-dioxygenase	Ki	=	420.0	nM	6.38	Mixed uncompetitive inhibition of recombinant human TDO expressed in Escherichia...	31580660
Tryptophan 2,3-dioxygenase	IC50	=	2410.0	nM	5.62	Inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) ass...	31580660
Indoleamine 2,3-dioxygenase 1	IC50	=	2520.0	nM	5.6	Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells as...	31580660
Indoleamine 2,3-dioxygenase 1	Ki	=	5970.0	nM	5.22	Uncompetitive inhibition of recombinant human IDO1 expressed in Escherichia coli...	31580660
Indoleamine 2,3-dioxygenase 2	Ki	=	8850.0	nM	5.05	Mixed uncompetitive inhibition of C-terminal His6-tagged human IDO2 (14 to 420 r...	31580660
Indoleamine 2,3-dioxygenase 2	IC50	=	23290.0	nM	4.63	Inhibition of human IDO2 transfected in human U87MG cells assessed as reduction ...	31580660
Indoleamine 2,3-dioxygenase 2	IC50	=	46860.0	nM	4.33	Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed i...	31580660

PubMed	DOI	Target Context	# Activities
31580660	10.1021/acs.jmedchem.9b01079	Indoleamine 2,3-dioxygenase 1	3
31580660	10.1021/acs.jmedchem.9b01079	Indoleamine 2,3-dioxygenase 2	3
31580660	10.1021/acs.jmedchem.9b01079	Tryptophan 2,3-dioxygenase	3

Data from ChEMBL 36 via Core Engine