Sugi Predict

Sugi Predict / Compounds / SCHEMBL853262

SCHEMBL853262

SCHEMBL853262

CCOC(=O)C#Cc1cccc(C#N)c1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 5/20 0.53
▸ CYP1A2 P05177 1/20 0.53
▸ PDCD1 Q15116 1/20 0.51
▸ CD274 Q9NZQ7 1/20 0.51
▸ CNR2 P34972 1/20 0.46
▸ FFAR1 O14842 1/20 0.46
▸ GSK3B P49841 1/20 0.45
▸ FNTA P49354 1/20 0.41
▸ FNTB P49356 1/20 0.41
▸ SETD7 Q8WTS6 1/20 0.41
▸ HRH2 P25021 1/20 0.41
▸ HRH1 P35367 1/20 0.41
▸ TLR8 Q9NR97 1/20 0.40
▸ TLR7 Q9NYK1 1/20 0.40

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
SCHEMBL852379 0.84 L3MBTL1 (0.44) PDCD1CD274GSK3BFNTAFNTB
SCHEMBL12004228 0.83 FFAR1 (0.48) GRM5CYP1A2FFAR1
SCHEMBL854291 0.82 GRM5 (0.54) GRM5CYP1A2
SCHEMBL6828449 0.82 GRM5 (0.53) GRM5
SCHEMBL1661500 0.82 RXFP1 (0.44) GRM5CYP1A2
SCHEMBL18180530 0.81 FFAR1 (0.48) GRM5CYP1A2PDCD1CD274FFAR1
SCHEMBL853918 0.81 FFAR1 (0.51) GRM5FFAR1
SCHEMBL852513 0.80 GAA (0.50) GRM5FFAR1
SCHEMBL18180535 0.79 GRM5 (0.39) GRM5CYP1A2PDCD1CD274FFAR1
SCHEMBL8221616 0.77 ALDH1A1 (0.58) FFAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8871796-B2 Diaryl ether derivatives as notch sparing gamma secretase inhibitors MERCK SHARP & DOHME CORP. (US) 2014-10-28 — — US disclosed
US-8871796-B2 Diaryl ether derivatives as notch sparing gamma secretase inhibitors MERCK SHARP & DOHME CORP. (US) 2014-10-28 — — US disclosed
US-20130053386-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME LLC 2013-02-28 — — US disclosed
US-20130053386-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME LLC 2013-02-28 — — US disclosed
EP-2488031-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2012-08-22 — — EP disclosed
EP-1425010-B8 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS JANSSEN PHARMACEUTICALS INC (US) 2012-03-28 — — EP disclosed
EP-1425010-B1 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS ORTHO MCNEIL PHARM INC (US) 2011-10-26 — — EP disclosed
WO-2011046774-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2011-04-21 — — WO disclosed
WO-2011046774-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2011-04-21 — — WO disclosed
EP-1425010-A4 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS ORTHO MCNEIL PHARM INC (US) 2009-07-29 — — EP disclosed
EP-0934265-B1 AMIDINOPHENYL-PYRROLIDINES, -PYRROLINES, AND -ISOXAZOLIDINES AND DERIVATIVES THEREOF BRISTOL MYERS SQUIBB PHARMA CO (US) 2003-01-02 — — EP disclosed
US-20020169200-A1 Substituted indoles and their use as integrin antagonists 3-DIMENSIONAL PHARMACEUTICALS, INC. 2002-11-14 — — US disclosed
WO-2002060438-A1 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2002-08-08 — — WO disclosed
US-6057342-A INHIBITORS OF TRYPSIN-LIKE SERINE PROTEASE ENZYMES, ESPECIALLY FACTOR XA, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME, AND METHODS OF USING THE SAME AS ANTICOAGULANT AGENTS FOR TREATMENT AND PREVENTION OF THROMBOEMBOLIC DISORDERS DUPONT PHARMACEUTICAL CO. (US) 2000-05-02 — — US disclosed
CN-1246847-A Nitrogen containing heteroaromatics as factor Xa inhibitors DU PONT MERCK PHARMA (US) 2000-03-08 — — CN disclosed
US-6020357-A CARDIOVASCULAR DISORDERS; ANTCOAGULANTS DUPONT PHARMACEUTICALS COMPANY (US) 2000-02-01 — — US disclosed
EP-0946508-A1 NITROGEN CONTAINING HETEROAROMATICS AS FACTOR Xa INHIBITORS Du Pont Pharmaceuticals Company (US) 1999-10-06 — — EP disclosed
EP-0934265-A1 AMIDINOPHENYL-PYRROLIDINES, -PYRROLINES, AND -ISOXAZOLIDINES AND DERIVATIVES THEREOF Du Pont Pharmaceuticals Company (US) 1999-08-11 — — EP disclosed
WO-1998028269-A1 NITROGEN CONTAINING HETEROAROMATICS AS FACTOR Xa INHIBITORS DU PONT PHARMACEUTICALS COMPANY (US) 1998-07-02 — — WO disclosed
WO-1998006694-A1 AMIDINOPHENYL-PYRROLIDINES, -PYRROLINES, AND -ISOXAZOLIDINES AND DERIVATIVES THEREOF DU PONT PHARMACEUTICALS COMPANY (US) 1998-02-19 — — 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 (2 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-20020169200-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGAL, ITGA5 GRM5 554/4885CYP1A2 3322/4885PDCD1 2836/4885
US-20130053386-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS BACE1, BACE2, GSAP GRM5 1516/4885CYP1A2 784/4885PDCD1 574/4885

“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.