Compound Detail

CHEMBL4761345

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NS(=O)(=O)N1CCC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761345
Phase	Preclinical
Structure Type	MOL
InChI Key	XJKNBQWZESIJKO-SECBINFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.3

MW (Da)

1.55

ALogP

HBA

HBD

159.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	7.24	7.05	57.8	2

Parameter	Value	Units	Species
AUC	244.0	ng.hr.mL-1	Mus musculus
AUC	304.0	ng.hr.mL-1	Mus musculus
AUC	1241.0	ng.hr.mL-1	Mus musculus
AUC	1265.0	ng.hr.mL-1	Mus musculus
CL	139.0	mL.min-1.kg-1	Mus musculus
Cmax	239.68	nM	Mus musculus
F	9.84	%	Mus musculus
MRT	4.91	hr	Mus musculus
MRT	1.71	hr	Mus musculus
T1/2	3.17	hr	Mus musculus
T1/2	2.82	hr	Mus musculus
Tmax	0.333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	57.76	nM	7.24	Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-f...	31981851
Indoleamine 2,3-dioxygenase 1	IC50	=	139.1	nM	6.86	Inhibition of recombinant human IDO1 assessed as reduction in kynurenine product...	31981851

PubMed	DOI	Target Context	# Activities
31981851	10.1016/j.ejmech.2020.112059	ADMET	13
31981851	10.1016/j.ejmech.2020.112059	Indoleamine 2,3-dioxygenase 1	2

Data from ChEMBL 36 via Core Engine