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SCHEMBL4544136

SCHEMBL4544136

CC(C)c1c(C(=O)O)c2c(O)cccc2n1Cc1ccc(O)cc1.CC(C)c1c(C(=O)O)c2c(O)cccc2n1Cc1ccccc1O.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccc(O)cc1.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1O.CC(C)c1c(C(=O)O)c2ccc(O)cc2n1Cc1ccc(O)cc1.CC(C)c1c(C(=O)O)c2cccc(O)c2n1Cc1ccc(O)cc1

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ S1PR3 Q99500 15/20 0.47
▸ GAA P10253 2/20 0.40
▸ MAPT P10636 2/20 0.40
▸ PKM P14618 2/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ KDM4E B2RXH2 1/20 0.39
▸ LMNA P02545 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ THRB P10828 1/20 0.38

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
SCHEMBL2002089 0.81 S1PR3 (0.52) S1PR3L3MBTL1
SCHEMBL2006279 0.81 S1PR3 (0.52) S1PR3GAAMAPTPKMALDH1A1
SCHEMBL2005897 0.79 PLA2G2A (0.45) S1PR3
SCHEMBL1997678 0.79 S1PR3 (0.44) S1PR3GAAMAPTPKMALDH1A1
SCHEMBL2003935 0.78 MEN1 (0.39) MAPTALDH1A1KDM4ELMNAMEN1
SCHEMBL2012434 0.78 PLA2G2A (0.40) S1PR3MAPTALDH1A1KDM4ELMNA
SCHEMBL2006054 0.78 S1PR3 (0.60) S1PR3
SCHEMBL2003321 0.78 S1PR3 (0.60) S1PR3GAAMAPTPKMALDH1A1
SCHEMBL2010316 0.77 S1PR3 (0.65) S1PR3GAAMAPTPKMALDH1A1
SCHEMBL291421 0.77 S1PR3 (0.65) S1PR3GAAMAPTPKMALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2049520-A2 INDOLE COMPOUNDS Ironwood Pharmaceuticals, Inc. (US) 2009-04-22 — — EP disclosed
WO-2008019357-A2 INDOLE COMPOUNDS IRONWOOD PHARMACEUTICALS, INC. (US) 2008-02-14 — — WO disclosed