GPCRdb

aprepitant

Agent/drug
Bioactivity

aprepitant

SMILES	C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey	ATALOFNDEOCMKK-OITMNORJSA-N

Chemical Properties

Hydrogen bond acceptors	5
Hydrogen bond donors	2
Rotatable bonds	6
Molecular weight (Da)	534.2

Database connections

PubChem Guide To Pharmacology ChEMBL_compound_ids DrugBank Drug Central PubChem GPCRdb
Structure pdb	6HLO 6J20 6J21

Bioactivities

Affinity
Potency

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

NK₁	NK1R	Human	Tachykinin	A	pKi	10.05	10.05	10.05	Guide to Pharmacology
NK₁	NK1R	Human	Tachykinin	A	pKi	7.97	7.97	7.97	Drug Central
NK₁	NK1R	Human	Tachykinin	A	pKi	8.52	9.24	10.10	ChEMBL
NK₁	NK1R	Human	Tachykinin	A	pKd	8.08	8.08	8.08	ChEMBL
NK₃	NK3R	Human	Tachykinin	A	pKi	8.20	8.20	8.20	Drug Central
NK₃	NK3R	Human	Tachykinin	A	pKi	6.34	6.34	6.34	ChEMBL

Showing 1 to 6 of 6 entries

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

FPR1	FPR1	Human	Formylpeptide	A	pIC50	4.94	4.94	4.94	ChEMBL
GPR183	GP183	Human	A orphans	A	pIC50	5.35	5.35	5.35	ChEMBL
GPR35	GPR35	Human	A orphans	A	pIC50	5.21	5.21	5.21	ChEMBL
GPR65	PSYR	Human	A orphans	A	pIC50	5.73	5.73	5.73	ChEMBL
NK₁	NK1R	Mongolian jird	Tachykinin	A	pIC50	8.00	8.00	8.00	Drug Central
NK₁	NK1R	Human	Tachykinin	A	pIC50	8.85	9.95	10.05	ChEMBL
NK₁	NK1R	Mongolian jird	Tachykinin	A	pIC50	10.05	10.05	10.05	ChEMBL

Showing 1 to 7 of 7 entries

aprepitant

Drug properties

Molecular type	Small molecule
Physiological/Surrogate	Surrogate
Approved drug	Yes

Clinical Trials

Phase I 2

Phase II 6

Phase III 1

Approved Yes

Database connections

PubChem Guide To Pharmacology ChEMBL_compound_ids DrugBank Drug Central PubChem GPCRdb
Structure pdb	6HLO 6J20 6J21

Sankey plot

Drug Information

Search:

Target					Disease				Phase

Gene	Protein	Receptor family	Ligand type	Class	Indication name	ICD11	ATC	Association score	Phase	Approved

NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Alcohol dependence, unspecified	6C40.2Z	A04A	0.113	2	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	COVID-19	RA01	A04A	0.280	2	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Cannabis dependence, unspecified	6C41.2Z	A04A	0.092	2	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Cocaine dependence, unspecified	6C45.2Z	A04A	0.074	2	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Glioblastoma of brain	2A00.00	A04A	0.052	2	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Human immunodeficiency virus disease without mention of associated disease or condition, clinical stage unspecified	1C62.Z	A04A	0.025	1	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Nausea or vomiting	MD90	A04A	0.587	4	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Opioid dependence, unspecified	6C43.2Z	A04A	0.037	1	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Pruritus, unspecified	EC90.Z	A04A	0.108	2	Yes
NK1R	NK₁ receptor	Tachykinin receptors	Peptide receptors	Class A	Single episode depressive disorder, severe, without psychotic symptoms	6A70.3	A04A	0.404	3	Yes

Showing 1 to 10 of 10 entries