SCHEMBL15630554

SCHEMBL15630554

NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1

nearest known ligand 0.73

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 12/20 0.73
F13A1 P00488 2/20 0.73
TGM1 P22735 2/20 0.73
DPP4 P27487 3/20 0.62
DPP8 Q6V1X1 3/20 0.62
CCR1 P32246 1/20 0.57
DPP7 Q9UHL4 2/20 0.56
PRSS8 Q16651 1/20 0.51
PRSS1 P07477 1/20 0.50
PRSS2 P07478 1/20 0.50
PRSS3 P35030 1/20 0.50
TPSAB1 Q15661 1/20 0.50
TGM6 O95932 1/20 0.50

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
SCHEMBL15920180 0.85 DPP4 (0.56) TGM2F13A1TGM1DPP4DPP8
SCHEMBL15622903 0.85 TGM2 (0.79) TGM2F13A1TGM1TGM6
SCHEMBL17007561 0.85 TGM2 (1.00) TGM2F13A1TGM1TGM6
SCHEMBL7294359 0.84 DPP4 (0.58) TGM2F13A1TGM1DPP4DPP8
SCHEMBL28611635 0.84 DPP4 (0.55) TGM2F13A1TGM1DPP4DPP8
Hydrochloric Acid SCHEMBL6767096 0.83 DPP4 (0.58) TGM2F13A1TGM1DPP4DPP8
Hydrochloric Acid SCHEMBL28613884 0.83 DPP4 (0.55) TGM2F13A1TGM1DPP4DPP8
SCHEMBL15920174 0.82 TGM2 (0.53) TGM2F13A1TGM1DPP4DPP8
SCHEMBL2856646 0.81 DPP4 (0.64) TGM2F13A1TGM1DPP4DPP8
SCHEMBL2856638 0.81 DPP4 (0.64) TGM2F13A1TGM1DPP4DPP8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2014047288-A2 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF DOMINGUEZ CELIA (US) 2014-03-27 WO disclosed