Compound Detail

CHEMBL4468741

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CN(C)c1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4468741
Phase	Preclinical
Structure Type	MOL
InChI Key	SMUSCUKOMRFXOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.3

MW (Da)

2.14

ALogP

HBA

HBD

55.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.57

Ki 3 meas. best 5.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tryptophan 2,3-dioxygenase CHEMBL2140	IC50	6.57	5.995	270.0	2
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	6.23	5.61	590.0	2
Tryptophan 2,3-dioxygenase CHEMBL2140	Ki	5.91	5.91	1240.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	Ki	5.05	5.05	8820.0	1
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	Ki	4.34	4.34	45330.0	1
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	IC50	4.04	4.04	90900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tryptophan 2,3-dioxygenase	IC50	=	270.0	nM	6.57	Inhibition of human TDO transfected in HEK293 cells assessed as reduction in kyn...	31580660
Indoleamine 2,3-dioxygenase 1	IC50	=	590.0	nM	6.23	Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reductio...	31580660
Tryptophan 2,3-dioxygenase	Ki	=	1240.0	nM	5.91	Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli ...	31580660
Tryptophan 2,3-dioxygenase	IC50	=	3820.0	nM	5.42	Inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) ass...	31580660
Indoleamine 2,3-dioxygenase 1	Ki	=	8820.0	nM	5.05	Uncompetitive inhibition of recombinant human IDO1 expressed in Escherichia coli...	31580660
Indoleamine 2,3-dioxygenase 1	IC50	=	10350.0	nM	4.99	Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells as...	31580660
Indoleamine 2,3-dioxygenase 2	Ki	=	45330.0	nM	4.34	Noncompetitive inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residu...	31580660
Indoleamine 2,3-dioxygenase 2	IC50	=	91350.0	nM	4.04	Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed i...	31580660
Indoleamine 2,3-dioxygenase 2	IC50	=	90900.0	nM	4.04	Inhibition of human IDO2 transfected in human U87MG cells assessed as reduction ...	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