Compound Detail

CHEMBL3545369

EPACADOSTAT

🧪 Phase III

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Research home View demo workspace

🧪 Phase III

NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3545369
Name	EPACADOSTAT
Phase	Phase III
Structure Type	MOL
InChI Key	FBKMWOJEPMPVTQ-UHFFFAOYSA-N

Known Names

Epacadostat INCB-024360 INCB024360

Targets

121

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

438.2

MW (Da)

0.42

ALogP

HBA

HBD

167.8

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-stat
USAN Year	2014

Extended Properties

Molecular Formula	C11H13BrFN7O4S
MW	438.24
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-2.04

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Indoleamine 2,3-dioxygenase inhibitor	INHIBITOR	Indoleamine 2,3-dioxygenase 1	✓	✓

Indications

Carcinoma, Renal Cell Head and Neck Neoplasms Lung Neoplasms Melanoma Melanoma Neoplasms Neoplasms Urogenital Neoplasms Carcinoma, Pancreatic Ductal Carcinoma, Squamous Cell Endometrial Neoplasms Endometrial Neoplasms Gastrointestinal Stromal Tumors Hereditary Breast and Ovarian Cancer Syndrome Myelodysplastic Syndromes Ovarian Neoplasms Ovarian Neoplasms Paraganglioma Sarcoma Small Cell Lung Carcinoma

ATC Classification

L01XX58

epacadostat

Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS

Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 110 meas. best 8.47

EC50 8 meas. best 8.13

Ki 2 meas. best 4.66

Kd 1 meas. best 5.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	8.47	7.5479	3.4	80
HeLa CHEMBL399	EC50	8.13	8.13	7.4	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	EC50	8.1	6.6183	8.0	6
Indoleamine 2,3-dioxygenase 1 CHEMBL1075294	IC50	7.13	7.13	74.0	2
Tryptophan 2,3-dioxygenase CHEMBL2140	IC50	6.62	5.3427	242.0	11
HCT-116 CHEMBL394	IC50	6.58	5.15	260.0	3
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	IC50	6.2	5.78	630.0	3
CT26 CHEMBL613866	IC50	5.83	4.7833	1490.0	3
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	Kd	5.46	5.46	3460.0	1
HeLa CHEMBL399	IC50	5.33	4.775	4630.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.11	5.11	7800.0	1
Indoleamine 2,3-dioxygenase 2 CHEMBL2189159	IC50	4.72	4.72	18900.0	1
Tryptophan 2,3-dioxygenase CHEMBL2140	Ki	4.66	4.66	21700.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	4.55	4.55	28000.0	1
A549 CHEMBL392	IC50	4.46	4.335	34530.0	2
HT-29 CHEMBL384	IC50	4.2	4.2	62960.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	569.71	ng.hr.mL-1	Rattus norvegicus
AUC	4075.63	ng.hr.mL-1	Macaca fascicularis
AUC	6573.6	ng.hr.mL-1	Mus musculus
AUC	12708.96	ng.hr.mL-1	Canis lupus familiaris
AUC	30747.0	ng.hr.mL-1	Rattus norvegicus
AUC	30764.45	ng.hr.mL-1	Mus musculus
AUC	1016.0	ng.hr.mL-1	Mus musculus
AUC	676.0	ng.hr.mL-1	Canis lupus familiaris
AUC	807.0	ng.hr.mL-1	Rattus norvegicus
AUC	21035.52	ng.hr.mL-1	Mus musculus
AUC	672.0	ng.hr.mL-1	Mus musculus
AUC	971.0	ng.hr.mL-1	Mus musculus
AUC	1524.0	ng.hr.mL-1	Mus musculus
AUC	1646.0	ng.hr.mL-1	Mus musculus
AUC	92.03	ng.hr.mL-1	Mus musculus
AUC	471.6	ng.hr.mL-1	Rattus norvegicus
AUC	530.1	ng.hr.mL-1	Rattus norvegicus
AUC	835.67	ng.hr.mL-1	Rattus norvegicus
AUC	856.5	ng.hr.mL-1	Rattus norvegicus
CL	6.667	mL.min-1.kg-1	Rattus norvegicus
CL	11.67	mL.min-1.kg-1	Rattus norvegicus
CL	18.33	mL.min-1.kg-1	Rattus norvegicus
CL	8.333	mL.min-1.kg-1	Canis lupus familiaris
CL	13.33	mL.min-1.kg-1	Macaca fascicularis
CL	49.2	mL.min-1.g-1	Mus musculus
CL	36.6	mL.min-1.g-1	Canis lupus familiaris
CL	29.0	mL.min-1.g-1	Rattus norvegicus
CL	104.0	mL.min-1.kg-1	Mus musculus
CL	32.0	mL.min-1.kg-1	Rattus norvegicus
CL	12.0	mL.min-1.kg-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	3.4	nM	8.47	Inhibition of IDO1 in IFNgamma-stimulated human OCI-AML2 cells assessed as reduc...	29220788
Indoleamine 2,3-dioxygenase 1	IC50	=	3.5	nM	8.46	Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expres...	34292726
Indoleamine 2,3-dioxygenase 1	IC50	=	5.0	nM	8.3	Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as...	33603965
Indoleamine 2,3-dioxygenase 1	IC50	=	5.6	nM	8.25	Inhibition of IDO1 in IFN-gamma/LPS stimulated human THP-1 cells assessed as red...	30858027
Indoleamine 2,3-dioxygenase 1	IC50	=	7.1	nM	8.15	Inhibition of IFN-gamma stimulated IDO1 in human HeLa cells assessed as reductio...	31580660
Indoleamine 2,3-dioxygenase 1	IC50	=	7.1	nM	8.15	Inhibition of IFN-gamma-stimulated IDO1 activity in human HeLa cells using L-try...	25970480
Indoleamine 2,3-dioxygenase 1	IC50	=	7.1	nM	8.15	Inhibition of IDO1 in recombinant human IFNgamma and LPS-induced human HeLa asse...	29220788
Indoleamine 2,3-dioxygenase 1	IC50	=	7.0	nM	8.15	Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reductio...	31580660
Indoleamine 2,3-dioxygenase 1	IC50	=	7.4	nM	8.13	Inhibition of IDO1 in human HeLa cells	34752953
Indoleamine 2,3-dioxygenase 1	IC50	=	7.4	nM	8.13	Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease...	28523098
HeLa	EC50	=	7.4	nM	8.13	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	33569941
Indoleamine 2,3-dioxygenase 1	IC50	=	7.7	nM	8.11	Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction...	32150677
Indoleamine 2,3-dioxygenase 1	EC50	=	8.0	nM	8.1	Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reductio...	32088128
Indoleamine 2,3-dioxygenase 1	IC50	=	7.9	nM	8.1	Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-f...	32071686
Indoleamine 2,3-dioxygenase 1	EC50	=	8.74	nM	8.06	Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynu...	29456801
Indoleamine 2,3-dioxygenase 1	IC50	=	9.63	nM	8.02	Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-f...	31981851
Indoleamine 2,3-dioxygenase 1	IC50	=	10.0	nM	8.0	Inhibition of human recombinant IDO1 assessed as reduction in kynurenine product...	29398544
Indoleamine 2,3-dioxygenase 1	IC50	=	10.0	nM	8.0	Inhibition of human IDO1	34110158
Indoleamine 2,3-dioxygenase 1	IC50	=	10.0	nM	8.0	Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated...	31445231
Indoleamine 2,3-dioxygenase 1	IC50	=	10.0	nM	8.0	Inhibition of human IDO1	34854662

Literature References

PubMed	DOI	Target Context	# Activities
33603965	10.1021/acsmedchemlett.0c00443	ADMET	21
31981851	10.1016/j.ejmech.2020.112059	ADMET	16
36842272	10.1016/j.ejmech.2023.115217	ADMET	16
34292726	10.1021/acs.jmedchem.1c00679	ADMET	13
34292726	10.1021/acs.jmedchem.1c00679	Indoleamine 2,3-dioxygenase 1	12
28523098	10.1021/acsmedchemlett.6b00391	Canis familiaris	10
31580660	10.1021/acs.jmedchem.9b01079	Indoleamine 2,3-dioxygenase 1	8
36370550	10.1016/j.ejmech.2022.114860	Indoleamine 2,3-dioxygenase 1	7
28523098	10.1021/acsmedchemlett.6b00391	Mus musculus	6
29220788	10.1016/j.ejmech.2017.11.088	Indoleamine 2,3-dioxygenase 1	6
36370550	10.1016/j.ejmech.2022.114860	CT26	6
34854662	10.1021/acs.jmedchem.1c01305	Unchecked	6
33569941	10.1021/acs.jmedchem.0c01901	ADMET	6
31233921	10.1016/j.ejmech.2019.06.037	CT26	6
31580660	10.1021/acs.jmedchem.9b01079	Indoleamine 2,3-dioxygenase 2	6
28523098	10.1021/acsmedchemlett.6b00391	Cynomolgus monkey	6
28523098	10.1021/acsmedchemlett.6b00391	Rattus norvegicus	6
34854662	10.1021/acs.jmedchem.1c01305	Indoleamine 2,3-dioxygenase 1	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
30321802	10.1016/j.ejmech.2018.10.017	Tryptophan 2,3-dioxygenase	4

Data from ChEMBL 36 via Core Engine