Compound Detail

CHEMBL4861332

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CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4861332
Phase	Preclinical
Structure Type	MOL
InChI Key	PJRNKUWABSYXJP-PZJWQNMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.9

MW (Da)

5.37

ALogP

HBA

HBD

46.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	8.77	7.855	1.7	2
Indoleamine 2,3-dioxygenase 1 CHEMBL1075294	IC50	7.85	7.315	14.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.1	5.452	790.0	5
Cytochrome P450 2C9 CHEMBL3397	IC50	5.75	5.75	1800.0	1

Parameter	Value	Units	Species
AUC	288.03	ng.hr.mL-1	Mus musculus
AUC	171960.0	ng.hr.mL-1	Rattus norvegicus
AUC	2837340.0	ng.hr.mL-1	Rattus norvegicus
CL	17.33	mL.min-1.kg-1	Mus musculus
CL	-	mL.min-1.kg-1	Rattus norvegicus
CL	13.3	mL.min-1.kg-1	Canis lupus familiaris
CL	1.25	mL.min-1.kg-1	Canis lupus familiaris
CL	37.8	mL.min-1.kg-1	Mus musculus
CL	0.4167	mL.min-1.kg-1	Rattus norvegicus
CL	9.7	mL.min-1.kg-1	Rattus norvegicus
CL	231.0	mL.min-1.kg-1	Mus musculus
CL	36.7	mL.min-1.kg-1	Canis lupus familiaris
CL	61.4	mL.min-1.kg-1	Macaca fascicularis
CL	24.0	mL.min-1.kg-1	Macaca fascicularis
Cmax	1500.0	nM	Mus musculus
Cmax	25000.0	nM	Rattus norvegicus
F	89.0	%	Mus musculus
F	68.0	%	Canis lupus familiaris
F	77.0	%	Rattus norvegicus
T1/2	2.1	hr	Mus musculus
T1/2	24.0	hr	Rattus norvegicus
T1/2	12.9	hr	Canis lupus familiaris
T1/2	2.41	hr	Mus musculus
T1/2	53.8	hr	Rattus norvegicus
T1/2	4.28	hr	Rattus norvegicus
T1/2	1.18	hr	Mus musculus
T1/2	4.33	hr	Canis lupus familiaris
T1/2	4.33	hr	Canis lupus familiaris
T1/2	0.55	hr	Macaca fascicularis
T1/2	3.75	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	1.7	nM	8.77	Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f...	34292726
Indoleamine 2,3-dioxygenase 1	IC50	=	14.0	nM	7.85	Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incu...	34292726
Indoleamine 2,3-dioxygenase 1	IC50	=	116.0	nM	6.94	Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try...	34292726
Indoleamine 2,3-dioxygenase 1	IC50	=	166.0	nM	6.78	In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human...	34292726
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	790.0	nM	6.1	Inhibition of human ERG by manual patch clamp method	34292726
Cytochrome P450 2C9	IC50	=	1800.0	nM	5.75	Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate...	34292726
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2400.0	nM	5.62	Inhibition of human ERG by fluorescence polarization assay	34292726
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2400.0	nM	5.62	Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence p...	34292726
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	11000.0	nM	4.96	Inhibition of human ERG by Qpatch method	34292726
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	11000.0	nM	4.96	Inhibition of human ERG expressed in CHO by QPatch assay	34292726

PubMed	DOI	Target Context	# Activities
34292726	10.1021/acs.jmedchem.1c00679	ADMET	55
34292726	10.1021/acs.jmedchem.1c00679	Indoleamine 2,3-dioxygenase 1	10
34292726	10.1021/acs.jmedchem.1c00679	Voltage-gated inwardly rectifying potassium channel KCNH2	5
34292726	10.1021/acs.jmedchem.1c00679	Unchecked	1
34292726	10.1021/acs.jmedchem.1c00679	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine