SCHEMBL3453796

SCHEMBL3453796

CC(C)(C)OC(=O)C(c1cc(F)c(F)cc1F)C(N)CC(=O)O

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 2/20 0.37
APP P05067 1/20 0.32
SLC7A5 Q01650 1/20 0.32
FFAR1 O14842 3/20 0.31
AAK1 Q2M2I8 2/20 0.31
LTA4H P09960 1/20 0.31
CASP3 P42574 1/20 0.30

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
SCHEMBL1519634 0.83 APP (0.44) DPP4APPFFAR1
SCHEMBL4923610 0.83 AAK1 (0.38) AAK1LTA4H
SCHEMBL11221171 0.82 DPP4 (0.37) DPP4APPSLC7A5FFAR1AAK1
SCHEMBL28055241 0.82 DPP4 (0.37) DPP4APPSLC7A5FFAR1AAK1
SCHEMBL28304220 0.78 DPP4 (0.33) DPP4FFAR1CASP3
SCHEMBL1519829 0.77 FFAR1 (0.40) DPP4APPFFAR1AAK1
SCHEMBL1521461 0.76 LMNA (0.40) FFAR1
SCHEMBL12971465 0.74 DPP4 (0.39) DPP4FFAR1
SCHEMBL744345 0.74 DPP4 (0.39) DPP4FFAR1
SCHEMBL743074 0.74 DPP4 (0.39) DPP4FFAR1

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107286164-B Application of compound in preparation of sitagliptin and method for preparing sitagliptin 武汉臻智生物科技有限公司 2021-08-03 CN claimed
CN-107286164-B Application of compound in preparation of sitagliptin and method for preparing sitagliptin 武汉臻智生物科技有限公司 2021-08-03 CN disclosed
CN-105331651-B The enzyme-chemically preparation method of sitagliptin and its intermediate 尚科生物医药(上海)有限公司 2018-11-13 CN disclosed
CN-107286164-A Purposes of the compound in sitagliptin is prepared and the method for preparing sitagliptin 武汉臻智生物科技有限公司 2017-10-24 CN disclosed
EP-2736909-B1 PROCESS FOR THE PREPARATION OF SITAGLIPTIN AND ITS PHARMACEUTICALLY ACCEPTABLE SALTS FARMA GRS D O O (SI) 2017-03-29 EP disclosed
CN-104016993-B A kind of compound suppressing DPP-IV and intermediate thereof 成都先导药物开发有限公司 2016-09-07 CN disclosed
EP-2736909-A1 PROCESS FOR THE PREPARATION OF SITAGLIPTIN AND ITS PHARMACEUTICALLY ACCEPTABLE SALTS Farma GRS, d.o.o. (SI) 2014-06-04 EP disclosed
WO-2013013833-A1 PROCESS FOR THE PREPARATION OF SITAGLIPTIN AND ITS PHARMACEUTICALLY ACCEPTABLE SALTS FARMA GRS, D.O.O. (SI) 2013-01-31 WO disclosed
US-7820666-B2 Tetrahydrotriazolopyrazine derivatives and uses thereof CONCERT PHARMACEUTICALS, INC. (US) 2010-10-26 US disclosed
US-20080280913-A1 TETRAHYDROTRIAZOLOPYRAZINE DERIVATIVES AND USES THEREOF CONCERT PHARMACEUTICALS, INC. 2008-11-13 US disclosed
US-20070197522-A1 Dpp-iv inhibitors SANTHERA PHARMACEUTICALS (SCHWEIZ) GMBH (CH) 2007-08-23 US 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-20070197522-A1 Dpp-iv inhibitors DPP7, DPP4, DPP3 DPP4 2/4885APP 2076/4885SLC7A5 776/4885
US-20080280913-A1 TETRAHYDROTRIAZOLOPYRAZINE DERIVATIVES AND USES THEREOF DPP4, DPP3, DPP7 DPP4 1/4885APP 520/4885SLC7A5 1643/4885

“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.