SCHEMBL2486728

SCHEMBL2486728

C[C@@H](C(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.45
CYP2D6 P10635 2/20 0.45
PSEN1 P49768 1/20 0.45
PSEN2 P49810 1/20 0.45
APH1B Q8WW43 1/20 0.45
NCSTN Q92542 1/20 0.45
APH1A Q96BI3 1/20 0.45
PSENEN Q9NZ42 1/20 0.45
TACR1 P25103 3/20 0.42
KCNH2 Q12809 1/20 0.42
AKR1C3 P42330 1/20 0.41
AKR1C2 P52895 1/20 0.41
GAA P10253 1/20 0.41
EPHX1 P07099 6/20 0.41
AURKA O14965 1/20 0.41
MAPT P10636 1/20 0.41
ALDH1A1 P00352 1/20 0.40
RPS6KA3 P51812 1/20 0.39
JAK3 P52333 1/20 0.39

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL3143623 1.00 CES2 (0.45) CES2CYP2D6PSEN1PSEN2APH1B
SCHEMBL2510406 1.00 CES2 (0.45) CES2CYP2D6PSEN1PSEN2APH1B
Hydrochloric Acid SCHEMBL3138536 0.98 CYP2D6 (0.44) CES2CYP2D6PSEN1PSEN2APH1B
Hydrochloric Acid SCHEMBL4175172 0.98 CYP2D6 (0.44) CES2CYP2D6PSEN1PSEN2APH1B
Hydrochloric Acid SCHEMBL4486187 0.98 CYP2D6 (0.44) CES2CYP2D6PSEN1PSEN2APH1B
Acetic Acid SCHEMBL4478409 0.95 TACR1 (0.43) CES2CYP2D6PSEN1PSEN2APH1B
Acetic Acid SCHEMBL4478690 0.95 TACR1 (0.43) CES2CYP2D6PSEN1PSEN2APH1B
Trifluoroacetic Acid SCHEMBL5163095 0.93 TACR1 (0.42) CES2CYP2D6PSEN1PSEN2APH1B
Trifluoroacetic Acid SCHEMBL5395810 0.93 TACR1 (0.42) CES2CYP2D6PSEN1PSEN2APH1B
Sulfuric Acid SCHEMBL3142700 0.93 CYP2D6 (0.41) CES2CYP2D6PSEN1PSEN2APH1B

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 251 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113274392-A Orvipitan for treating chronic cough 尼尔医疗有限公司 2021-08-20 CN claimed
CN-108430475-B Orvipitan for treating chronic cough 尼尔医疗有限公司 2021-03-16 CN claimed
EP-2906219-B1 ORVEPITANT FOR THE TREATMENT OF CHRONIC PRURITUS NERRE THERAPEUTICS LTD (GB) 2019-08-07 EP claimed
EP-3377064-B1 ORVEPITANT FOR THE TREATMENT OF CHRONIC COUGH NERRE THERAPEUTICS LTD (GB) 2019-06-26 EP claimed
US-9907795-B2 Method of treatment of chronic cough administering orvepitant in combination with other therapeutic agents NERRE THERAPEUTICS LIMITED (GB) 2018-03-06 US claimed
US-20170326140-A1 NOVEL USES NERRE THERAPEUTICS LIMITED (GB) 2017-11-16 US claimed
US-20170326141-A1 METHOD OF TREATMENT OF CHRONIC COUGH ADMINISTERING ORVEPITANT IN COMBINATION WITH OTHER THERAPEUTIC AGENTS NERRE THERAPEUTICS LIMITED (GB) 2017-11-16 US claimed
US-9750739-B2 Orvepitant for chronic cough therapy NERRE THERAPEUTICS LIMITED (GB) 2017-09-05 US claimed
US-20170196860-A1 Novel Uses NERRE THERAPEUTICS LIMITED (GB) 2017-07-13 US claimed
US-9603849-B2 Uses of orvepitant NERRE THERAPEUTICS LIMITED (GB) 2017-03-28 US claimed
EP-1218359-B1 PIPERAZINE COMPOUNDS AS TACHYKININS ANTAGONISTS GLAXO GROUP LTD (GB) 2004-07-07 EP claimed
US-20040127485-A1 1,4! - diazepane -1- carboxylic acid derivatives process for their preparation and their use as tachykinin antagonists GLAXO GROUP LIMITED (GB) 2004-07-01 US claimed
US-20040048862-A1 Chemical compounds GLAXO GROUP LIMITED (GB) 2004-03-11 US claimed
US-20040014770-A1 Chemical compounds GLAXO GROUP LIMITED (GB) 2004-01-22 US claimed
US-6642240-B2 Piperazine derivatives; antagonists of tachykinins, including substance P; 2-(4-fluoro-2-methyl-phenyl)piperazine-1-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)methyl amide for example SMITHKLINE BEECHAM CORPORATION 2003-11-04 US claimed
EP-1326832-A1 CHEMICAL COMPOUNDS GLAXO GROUP LIMITED (GB) 2003-07-16 EP claimed
US-20030028021-A1 Chemical compounds GLAXO GROUP LIMITED (GB) 2003-02-06 US claimed
EP-1218359-A2 PIPERAZINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2002-07-03 EP claimed
WO-2002032867-A1 CHEMICAL COMPOUNDS GLAXO GROUP LIMITED (GB) 2002-04-25 WO claimed
WO-2001025219-A2 PIPERAZINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2001-04-12 WO claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (7 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170326140-A1 NOVEL USES TPMT, MPST, COLGALT1 CES2 3912/4885CYP2D6 2519/4885PSEN1 2181/4885
US-20030028021-A1 Chemical compounds TACR1, TACR2, TAC3 CES2 1790/4885CYP2D6 1698/4885PSEN1 1241/4885
US-20170326141-A1 METHOD OF TREATMENT OF CHRONIC COUGH ADMINISTERING ORVEPITANT IN COMBINATION WITH OTHER THERAPEUTIC AGENTS OPRD1, OPRK1, OPRM1 CES2 1625/4885CYP2D6 664/4885PSEN1 4108/4885
US-20040127485-A1 1,4! - diazepane -1- carboxylic acid derivatives process for their preparation and their use as tachykinin antagonists NPY1R, CRHR1, GRIN1 CES2 2321/4885CYP2D6 472/4885PSEN1 2253/4885
US-20040048862-A1 Chemical compounds TACR1, TACR2, TAC3 CES2 1790/4885CYP2D6 1698/4885PSEN1 1241/4885
US-20040014770-A1 Chemical compounds HCK, KCNK4, GRK4 CES2 1424/4885CYP2D6 478/4885PSEN1 3789/4885
US-20170196860-A1 Novel Uses OPRD1, OPRM1, OPRK1 CES2 1364/4885CYP2D6 1511/4885PSEN1 4383/4885

“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.