Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Aprepitant. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TACR1 known ✓ | P25103 | 18/20 | 0.78 |
| ▸ | TACR3 | P29371 | 2/20 | 0.78 |
| ▸ | NR3C1 | P04150 | 1/20 | 0.78 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.78 |
| ▸ | FPR1 | P21462 | 1/20 | 0.78 |
| ▸ | GPR183 | P32249 | 1/20 | 0.78 |
| ▸ | OPRD1 | P41143 | 1/20 | 0.78 |
| ▸ | GPR65 | Q8IYL9 | 1/20 | 0.78 |
| ▸ | GPR35 | Q9HC97 | 1/20 | 0.78 |
| ▸ | TACR2 | P21452 | 1/20 | 0.49 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Aprepitant SCHEMBL28850 | 1.00 | TACR1 (0.78) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL264924 | 1.00 | TACR1 (0.78) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL16770383 | 1.00 | TACR1 (0.78) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL2687974 | 1.00 | TACR1 (0.78) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL1762934 | 1.00 | TACR1 (0.78) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL24067953 | 1.00 | TACR1 (0.78) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| SCHEMBL17131462 | 0.97 | TACR1 (0.74) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| SCHEMBL16768624 | 0.95 | TACR1 (0.72) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| SCHEMBL5223102 | 0.89 | TACR1 (0.62) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| SCHEMBL5223100 | 0.89 | TACR1 (0.62) | TACR1TACR3NR3C1CYP3A4FPR1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 29 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20160136173-A1 | Method for Preventing and/or Treating Chronic Traumatic Encephalopathy - III | EUSTRALIS PHARMACEUTICALS LIMITED (TRADING AS PRESSURA NEURO) (AU) | 2016-05-19 | — | — | US | disclosed |
| US-20160136173-A1 | Method for Preventing and/or Treating Chronic Traumatic Encephalopathy - III | EUSTRALIS PHARMACEUTICALS LIMITED (TRADING AS PRESSURA NEURO) (AU) | 2016-05-19 | — | — | US | disclosed |
| EP-1499611-B1 | PROCESS FOR 5-2(R)-1(R)-3,5-BIS(TRIFLUOROMETHYL)PHENYL ETHOXY -3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL METHYL -1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | MERCK SHARP & DOHME (US) | 2015-02-11 | — | — | EP | disclosed |
| US-8940890-B2 | Preparation method of 5-[[2(R)-[1(R)-[3,5-bis(trifluoromethyl) phenyl]ethoxy]-3(S)-4-fluorophenyl-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazole-3-one | CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD. (CN) | 2015-01-27 | — | — | US | disclosed |
| US-8940890-B2 | Preparation method of 5-[[2(R)-[1(R)-[3,5-bis(trifluoromethyl) phenyl]ethoxy]-3(S)-4-fluorophenyl-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazole-3-one | CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD. (CN) | 2015-01-27 | — | — | US | disclosed |
| US-20130109853-A1 | PREPARATION METHOD OF 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL) PHENYL]ETHOXY]-3(S)-4-FLUOROPHENYL-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-ONE | CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD. (CN) | 2013-05-02 | — | — | US | disclosed |
| US-20130109853-A1 | PREPARATION METHOD OF 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL) PHENYL]ETHOXY]-3(S)-4-FLUOROPHENYL-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-ONE | CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD. (CN) | 2013-05-02 | — | — | US | disclosed |
| WO-2011147279-A1 | PREPARATION METHOD OF 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-4-FLUOROPHENYL-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-ONE | 成都地奥制药集团有限公司 (CN) | 2011-12-01 | — | — | WO | disclosed |
| EP-1809379-B1 | PROCESS FOR PREPARING (3-(2(R)-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3(S)-(4-FLUOROPHENYL)MORPHOLIN-4-YL)METHYL)-5-OXO-4,5-DIHYDRO-(1,2,4)-TRIAZOL-1-YL) PHOSPHONIC ACID | MERCK SHARP & DOHME (US) | 2011-10-19 | — | — | EP | disclosed |
| US-7915407-B2 | Process for {3-[2(R)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3(S)-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4,5-dihydro-[1,2,4]-triazol-1-yl}phosphonic acid | MERCK SHARP & DOHME CORP. (US) | 2011-03-29 | — | — | US | disclosed |
| EP-1499611-A4 | PROCESS FOR 5- 2(R)- 1(R)- 3,5-BIS(TRIFLUOROMETHYL)PHENYL|ETHOXY|-3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL|METHYL|-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | MERCK & CO INC (US) | 2006-05-03 | — | — | EP | disclosed |
| US-20050215786-A1 | reacting the hydrochloride salt of 1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine with Methyl N-[(1-amino-2-chloro-ethylidene)amino]carbamate, in the presence of potassium carbonate, toluene and dimethylsulfoxide, then washing, drying, cyclization of the intermediate | MERCK SHARP & DOHME LLC | 2005-09-29 | — | — | US | disclosed |
| US-20050215786-A1 | reacting the hydrochloride salt of 1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine with Methyl N-[(1-amino-2-chloro-ethylidene)amino]carbamate, in the presence of potassium carbonate, toluene and dimethylsulfoxide, then washing, drying, cyclization of the intermediate | MERCK SHARP & DOHME LLC | 2005-09-29 | — | — | US | disclosed |
| CN-1646525-A | Process for 5-[[2(R)-[1(R)-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3(S)-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one | MERCK & CO INC MERCK SHARP & D (US) | 2005-07-27 | — | — | CN | disclosed |
| CN-1646525-A | Process for 5-[[2(R)-[1(R)-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3(S)-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one | MERCK & CO INC MERCK SHARP & D (US) | 2005-07-27 | — | — | CN | disclosed |
| EP-1499611-A1 | PROCESS FOR 5- 2(R)- 1(R)- 3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | Merck & Co., Inc. (US) | 2005-01-26 | — | — | EP | disclosed |
| EP-1499611-A1 | PROCESS FOR 5- 2(R)- 1(R)- 3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | Merck & Co., Inc. (US) | 2005-01-26 | — | — | EP | disclosed |
| WO-2003089429-A1 | PROCESS FOR 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | MERCK & CO., INC. (US) | 2003-10-30 | — | — | WO | disclosed |
| WO-2003089429-A1 | PROCESS FOR 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | MERCK & CO., INC. (US) | 2003-10-30 | — | — | WO | disclosed |
| WO-2003089429-A1 | PROCESS FOR 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-(4-FLUOROPHENYL)-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE | MERCK & CO., INC. (US) | 2003-10-30 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20160136173-A1 | Method for Preventing and/or Treating Chronic Traumatic Encephalopathy - III | GRIN3A, GRIK3, ELANE | TACR1 22/4885TACR3 178/4885NR3C1 162/4885 |
| US-20050215786-A1 | reacting the hydrochloride salt of 1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine with Methyl N-[(1-amino-2-chloro-ethylidene)amino]carbamate, in the presence of potassium carbonate, toluene and dimethylsulfoxide, then washing, drying, cyclization of the intermediate | TACR1, TACR2, NPSR1 | TACR1 1/4885TACR3 4/4885NR3C1 217/4885 |
| US-20130109853-A1 | PREPARATION METHOD OF 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL) PHENYL]ETHOXY]-3(S)-4-FLUOROPHENYL-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-ONE | CYP1A1, CYP1B1, CYP3A5 | TACR1 20/4885TACR3 131/4885NR3C1 531/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.