SCHEMBL5035365

SCHEMBL5035365

NC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 6/20 0.45
PRSS1 P07477 3/20 0.44
PRSS2 P07478 3/20 0.44
PRSS3 P35030 3/20 0.44
TPSAB1 Q15661 3/20 0.44
ACE P12821 1/20 0.44
ECE1 P42892 1/20 0.44
DPP4 P27487 2/20 0.43
DPP8 Q6V1X1 2/20 0.43
ITGB3 P05106 4/20 0.43
ITGA2B P08514 4/20 0.43
CPB1 P15086 1/20 0.42
CPB2 Q96IY4 1/20 0.42
DPP7 Q9UHL4 1/20 0.42

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
SCHEMBL6139777 0.84 CASP1 (0.39) TGM2ITGB3ITGA2B
SCHEMBL5038292 0.82 TGM2 (0.42) TGM2DPP4DPP8CPB1CPB2
SCHEMBL5038323 0.82 TGM2 (0.42) TGM2CPB1CPB2
SCHEMBL6862744 0.82 TGM2 (0.42) TGM2DPP4DPP8CPB1CPB2
SCHEMBL6139547 0.81 FOLH1 (0.36) TGM2PRSS1ITGB3ITGA2B
Trifluoroacetic Acid SCHEMBL6759266 0.77 ITGB3 (0.63) TGM2PRSS1PRSS2PRSS3TPSAB1
Trifluoroacetic Acid SCHEMBL29817369 0.77 ITGB3 (0.63) TGM2PRSS1PRSS2PRSS3TPSAB1
Lysine SCHEMBL5035367 0.77 GSR (0.43) DPP4DPP8DPP7
SCHEMBL5038355 0.77 GLP1R (0.33) CPB2
SCHEMBL15968143 0.76 ITGB3 (0.66) PRSS1PRSS2PRSS3TPSAB1ACE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1307237-B9 COMPLEXES CONTAINING PERFLUOROALKYL WITH POLAR RADICALS, METHOD FOR THE PRODUCTION AND USE THEREOF BAYER SCHERING PHARMA AG (DE) 2008-01-09 EP disclosed
EP-1307237-B1 COMPLEXES CONTAINING PERFLUOROALKYL WITH POLAR RADICALS, METHOD FOR THE PRODUCTION AND USE THEREOF BAYER SCHERING PHARMA AG (DE) 2007-04-11 EP disclosed
EP-1307446-B1 PERFLUOROALKYL-CONTAINING COMPLEXES COMPRISING SUGAR RESIDUES, METHOD FOR PRODUCING THE SAME AND USE THEREOF SCHERING AG (DE) 2005-04-20 EP disclosed
EP-1307236-A2 USE OF METAL COMPLEXES CONTAINING PERFLUOROALKYL AS CONTRAST AGENTS IN MR-IMAGING FOR THE REPRESENTATION OF PLAQUES, TUMOURS AND NECROSES SCHERING AKTIENGESELLSCHAFT (DE) 2003-05-07 EP disclosed
EP-1307237-A2 COMPLEXES CONTAINING PERFLUOROALKYL WITH POLAR RADICALS, METHOD FOR THE PRODUCTION AND USE THEREOF SCHERING AKTIENGESELLSCHAFT (DE) 2003-05-07 EP disclosed
EP-1307446-A1 PERFLUOROALKYL-CONTAINING COMPLEXES COMPRISING SUGAR RESIDUES, METHOD FOR PRODUCING THE SAME AND USE THEREOF SCHERING AKTIENGESELLSCHAFT (DE) 2003-05-07 EP disclosed
WO-2002013875-A2 COMPLEXES CONTAINING PERFLUOROALKYL WITH POLAR RADICALS, METHOD FOR THE PRODUCTION AND USE THEREOF SCHERING AKTIENGESELLSCHAFT (DE) 2002-02-21 WO disclosed
WO-2002013874-A2 USE OF METAL COMPLEXES CONTAINING PERFLUOROALKYL AS CONTRAST AGENTS IN MR-IMAGING FOR THE REPRESENTATION OF PLAQUES, TUMOURS AND NECROSES SCHERING AKTIENGESELLSCHAFT (DE) 2002-02-21 WO disclosed
WO-2002014309-A1 PERFLUOROALKYL-CONTAINING COMPLEXES COMPRISING SUGAR RESIDUES, METHOD FOR PRODUCING THE SAME AND USE THEREOF SCHERING AKTIENGESELLSCHAFT (DE) 2002-02-21 WO disclosed