SCHEMBL725863

SCHEMBL725863

N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 20/20 1.00
DPP8 Q6V1X1 13/20 1.00
DPP9 Q86TI2 3/20 0.84
DPP7 Q9UHL4 2/20 0.81
ACE P12821 1/20 0.81
HTR2A P28223 1/20 0.81
FAP Q12884 1/20 0.81

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
SCHEMBL725864 1.00 DPP4 (1.00) DPP4DPP8DPP9DPP7ACE
SCHEMBL31268268 1.00 DPP4 (1.00) DPP4DPP8DPP9DPP7ACE
Phosphoric Acid SCHEMBL14687901 0.96 DPP4 (0.93) DPP4DPP8DPP9DPP7ACE
SCHEMBL3844850 0.95 DPP4 (0.91) DPP4DPP8DPP9DPP7ACE
SCHEMBL15024074 0.93 DPP4 (1.00) DPP4DPP8DPP9DPP7ACE
SCHEMBL12323237 0.93 DPP4 (1.00) DPP4DPP8DPP9DPP7ACE
SCHEMBL3840450 0.92 DPP4 (0.84) DPP4DPP8DPP9DPP7ACE
Hydrochloric Acid SCHEMBL28963694 0.92 DPP4 (0.98) DPP4DPP8DPP9DPP7ACE
Sitagliptin SCHEMBL17783 0.89 DPP4 (1.00) DPP4DPP8DPP9DPP7ACE
Sitagliptin SCHEMBL174489 0.89 DPP4 (1.00) DPP4DPP8DPP9DPP7ACE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2609099-A2 SITAGLIPTIN, SALTS AND POLYMORPHS THEREOF USV Limited (IN) 2013-07-03 EP claimed
WO-2012025944-A2 SITAGLIPTIN, SALTS AND POLYMORPHS THEREOF USV LIMITED (IN) 2012-03-01 WO claimed
EP-2366394-A1 Characterization and validation of inhibitors and ligands of dipeptidyl aminopeptidase IV (DP IV) IMTM GmbH (DE) 2011-09-21 EP claimed
US-20200206221-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME CORP. (US) 2020-07-02 US disclosed
US-20170348309-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME (US) 2017-12-07 US disclosed
US-20170348309-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME (US) 2017-12-07 US disclosed
US-20170348309-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME (US) 2017-12-07 US disclosed
US-9359339-B2 Glucagon receptor antagonist compounds, compositions containing such compounds and methods of use MERCK SHARP & DOHME CORP. (US) 2016-06-07 US disclosed
US-9359339-B2 Glucagon receptor antagonist compounds, compositions containing such compounds and methods of use MERCK SHARP & DOHME CORP. (US) 2016-06-07 US disclosed
US-20150359793-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME (US) 2015-12-17 US disclosed
US-20150359793-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME (US) 2015-12-17 US disclosed
WO-2006119260-A2 COMBINATION OF DIPEPTIDYL PEPTIDASE-IV INHIBITOR AND A CANNABINOID CB1 RECEPTOR ANTAGONIST FOR THE TREATMENT OF DIABETES AND OBESITY MERCK & CO., INC. (US) 2006-11-09 WO disclosed
EP-1412357-B1 BETA-AMINO TETRAHYDROIMIDAZO(1,2-A)PYRAZINES AND TETRAHYDROTRIAZOLO(4,3-A)PYRAZINES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2006-03-22 EP disclosed
EP-1625847-A1 Pharmaceutical composition comprising a tetrahydrotriazolo[4,3-a]pyrazine Merck & Co., Inc. (US) 2006-02-15 EP disclosed
WO-2005121097-A2 PYRAZOLE DERIVATIVES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO., INC. (US) 2005-12-22 WO disclosed
US-20050272794-A1 Pyrazole derivatives, compositions containing such compounds and methods of use MERCK SHARP & DOHME LLC 2005-12-08 US disclosed
WO-2004110375-A2 COMBINATION THERAPY FOR THE TREATMENT OF DIABETES MERCK & CO., INC. (US) 2004-12-23 WO disclosed
WO-2004087650-A2 PROCESS AND INTERMEDIATES FOR THE PREPARATION OF BETA-AMINO ACID AMIDE DIPEPTIDYL PEPTIDASE-IV INHIBITORS MERCK & CO. INC. (US) 2004-10-14 WO disclosed
US-20040167133-A1 Beta-amino tetrahydroimidazo (1, 2-a) pyrazines and tetrahydrotrioazolo (4,3-a) pyrazines as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME LLC 2004-08-26 US disclosed
WO-2003004498-A1 BETA-AMINO TETRAHYDROIMIDAZO (1, 2-A) PYRAZINES AND TETRAHYDROTRIOAZOLO (4, 3-A) PYRAZINES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2003-01-16 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 (5 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-20050272794-A1 Pyrazole derivatives, compositions containing such compounds and methods of use PC, GOT2, PNLIP DPP4 13/4885DPP8 29/4885DPP9 62/4885
US-20200206221-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 DPP4 1/4885DPP8 5/4885DPP9 4/4885
US-20150359793-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 DPP4 1/4885DPP8 5/4885DPP9 4/4885
US-20040167133-A1 Beta-amino tetrahydroimidazo (1, 2-a) pyrazines and tetrahydrotrioazolo (4,3-a) pyrazines as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 DPP4 1/4885DPP8 4/4885DPP9 6/4885
US-20170348309-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 DPP4 1/4885DPP8 5/4885DPP9 4/4885

“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.