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 | 15/20 | 1.00 |
| ▸ | TACR3 | P29371 | 2/20 | 1.00 |
| ▸ | NR3C1 | P04150 | 1/20 | 1.00 |
| ▸ | CYP3A4 | P08684 | 1/20 | 1.00 |
| ▸ | FPR1 | P21462 | 1/20 | 1.00 |
| ▸ | GPR183 | P32249 | 1/20 | 1.00 |
| ▸ | OPRD1 | P41143 | 1/20 | 1.00 |
| ▸ | GPR65 | Q8IYL9 | 1/20 | 1.00 |
| ▸ | GPR35 | Q9HC97 | 1/20 | 1.00 |
| ▸ | TACR2 | P21452 | 1/20 | 0.64 |
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 SCHEMBL15219399 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL3232579 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL12228634 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL4790281 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL280611 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL23420636 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL3232587 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL12063232 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| Aprepitant SCHEMBL12903476 | 1.00 | TACR1 (1.00) | TACR1TACR3NR3C1CYP3A4FPR1 | |
| SCHEMBL12903485 | 0.95 | TACR1 (0.91) | 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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| 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-8133994-B2 | Preparation of aprepitant | DR. REDDY'S LABORATORIES LTD. (IN) | 2012-03-13 | — | — | US | disclosed |
| US-20110094321-A1 | PREPARATION OF APREPITANT | DR. REDDY'S LABORATORIES LIMITED (IN) | 2011-04-28 | — | — | US | disclosed |
| US-7847095-B2 | 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 CORP. (US) | 2010-12-07 | — | — | US | disclosed |
| US-7847095-B2 | 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 CORP. (US) | 2010-12-07 | — | — | US | disclosed |
| EP-1942734-A2 | PREPARATION OF APREPITANT | Dr. Reddy's Laboratories Ltd. (IN) | 2008-07-16 | — | — | EP | disclosed |
| WO-2007044829-A2 | PREPARATION OF APREPITANT | DR. REDDY'S LABORATORIES LTD. (IN) | 2007-04-19 | — | — | 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 (1 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-20110094321-A1 | PREPARATION OF APREPITANT | KIT, CPA3, CMA1 | TACR1 5/4885TACR3 641/4885NR3C1 969/4885 |
“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.