SCHEMBL177392

SCHEMBL177392

CC(C)N(Cc1ccc(-c2ccc(CCNCC(=O)O)cc2)cc1)c1ccc(F)cc1.COc1cccc(N(C)S(=O)(=O)c2ccc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2)c1

nearest known ligand 0.57

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 1/20 0.57
TAS2R14 Q9NYV8 1/20 0.37
LMNA P02545 3/20 0.37
TDP1 Q9NUW8 1/20 0.36
S1PR5 Q9H228 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.35
NPSR1 Q6W5P4 1/20 0.35
MCOLN3 Q8TDD5 1/20 0.35
MAPT P10636 3/20 0.35
ALDH1A1 P00352 3/20 0.35
KMT2A Q03164 2/20 0.34
HTT P42858 1/20 0.34

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
SCHEMBL177394 0.89 S1PR1 (0.61) S1PR1TAS2R14S1PR5NPSR1MAPT
SCHEMBL177393 0.82 S1PR1 (0.53) S1PR1TAS2R14NPSR1MAPTKMT2A
SCHEMBL177154 0.81 S1PR5 (0.49) S1PR1TAS2R14S1PR5
SCHEMBL177470 0.76 HSD17B1 (0.42) S1PR1LMNAMAPTKMT2AHTT
SCHEMBL177204 0.76 S1PR1 (1.00) S1PR1S1PR5HTT
SCHEMBL177452 0.74 S1PR1 (0.55) S1PR1LMNATDP1SMN1; SMN2NPSR1
SCHEMBL178252 0.72 S1PR1 (0.79) S1PR1S1PR5
SCHEMBL15512145 0.69 HSD17B1 (0.41) TAS2R14LMNAMAPTKMT2AHTT
SCHEMBL3036912 0.66 S1PR5 (0.64) S1PR1LMNAS1PR5MAPTALDH1A1
SCHEMBL9996186 0.62 S1PR1 (0.70) S1PR1S1PR5ALDH1A1HTT

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-2344484-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF Akaal Pharma Pty Ltd (AU) 2011-07-20 EP claimed
WO-2010043000-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF AKAAL PHARMA PTY LTD (AU) 2010-04-22 WO claimed