SCHEMBL9110652

SCHEMBL9110652

CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]([C]=O)[C@@H](C)O

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAGI3 Q5TCQ9 1/20 0.49
EDNRA P25101 1/20 0.47
KMT2A Q03164 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
MMP1 P03956 3/20 0.45
MMP3 P08254 2/20 0.45
MMP9 P14780 2/20 0.45
MMP8 P22894 2/20 0.45
ACE P12821 2/20 0.44
OPRM1 P35372 1/20 0.44
OPRD1 P41143 1/20 0.44
MMP2 P08253 1/20 0.43
ECE1 P42892 1/20 0.43
CTSL P07711 1/20 0.43
PRMT1 Q99873 1/20 0.43
NPBWR1 P48145 1/20 0.43
GHSR Q92847 1/20 0.43

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
SCHEMBL9114632 0.94 MAGI3 (0.52) MAGI3EDNRAKMT2AL3MBTL1MMP1
SCHEMBL9110705 0.87 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9143412 0.87 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9143425 0.87 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9110690 0.87 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9114918 0.81 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1MMP1
SCHEMBL9141715 0.81 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1MMP1
SCHEMBL9114908 0.81 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1MMP1
SCHEMBL9141706 0.81 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1MMP1
SCHEMBL30051825 0.81 ACE (0.64) EDNRAKMT2AL3MBTL1ACEECE1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0652897-A4 PEPTIDE INHIBITORS OF SELECTIN BINDING. CENTOCOR INC (US) 1995-09-20 EP disclosed
EP-0652897-A1 PEPTIDE INHIBITORS OF SELECTIN BINDING CENTOCOR INC. (US) 1995-05-17 EP disclosed
WO-1993024527-A1 PEPTIDE INHIBITORS OF SELECTIN BINDING CENTOCOR, INC. (US) 1993-12-09 WO disclosed