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Sugi Predict / Compounds / SCHEMBL1784625

SCHEMBL1784625

SCHEMBL1784625

Nc1ccc(-c2cc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)nc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)c2)cc1.Nc1ccc(-c2cc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)nc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)c2)cc1.Nc1ccc(-c2cc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)nc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)c2)cc1.[Eu+3].[Eu+3].[Eu+3].[Eu+3]

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ LTB4R Q15722 3/20 0.35
▸ AOC3 Q16853 1/20 0.34
▸ SCN9A Q15858 1/20 0.33
▸ ALPL P05186 1/20 0.32
▸ UCHL1 P09936 1/20 0.31
▸ UCHL3 P15374 1/20 0.31
▸ UCHL5 Q9Y5K5 1/20 0.31
▸ TAAR1 Q96RJ0 1/20 0.31
▸ MEN1 O00255 1/20 0.30
▸ NPC1 O15118 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ LMNA P02545 1/20 0.30
▸ GAA P10253 1/20 0.30
▸ MAPT P10636 1/20 0.30
▸ ALOX15 P16050 1/20 0.30
▸ RAB9A P51151 1/20 0.30
▸ KMT2A Q03164 1/20 0.30
▸ SMN1; SMN2 Q16637 1/20 0.30
▸ HSD17B10 Q99714 1/20 0.30
▸ PARP1 P09874 1/20 0.30

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
SCHEMBL29355287 0.99 LTB4R (0.34) LTB4RAOC3SCN9AALPLUCHL1
SCHEMBL18112561 0.89 CYP19A1 (0.36) LTB4RAOC3MEN1ALDH1A1GAA
SCHEMBL13997750 0.88 LTB4R (0.41) LTB4RAOC3SCN9AALPLUCHL1
SCHEMBL9594349 0.88 LTB4R (0.41) LTB4RAOC3SCN9AALPLUCHL1
SCHEMBL18112512 0.87 CYP19A1 (0.35) LTB4RAOC3MEN1ALDH1A1GAA
SCHEMBL9296643 0.83 LTB4R (0.41) LTB4RAOC3ALPLUCHL1UCHL3
SCHEMBL1786817 0.82 CNR1 (0.34) SCN9AHSD17B10
SCHEMBL8755383 0.82 ALDH1A1 (0.40) LTB4RAOC3MEN1NPC1ALDH1A1
SCHEMBL1782379 0.82 ALDH1A1 (0.33) AOC3MEN1NPC1ALDH1A1MAPT
SCHEMBL7199262 0.80 TXN (0.39) MEN1ALDH1A1MAPTKMT2A

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
US-20110117571-A1 Transporter assay WALLAC OY (FI) 2011-05-19 — — US disclosed
EP-2215479-A1 TRANSPORTER ASSAY Wallac OY (FI) 2010-08-11 — — EP disclosed
WO-2009068751-A1 TRANSPORTER ASSAY WALLAC OY (FI) 2009-06-04 — — WO disclosed