SCHEMBL811920

SCHEMBL811920

CCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)C(O)C(O)C(N)(CO)CN3CCc4cc(-c5noc(-c6ccc(OC(C)C)c(Cl)c6)n5)ccc43)no2)cc1Br

nearest known ligand 0.71

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 19/20 0.71
S1PR3 Q99500 3/20 0.48
MAP4K4 O95819 1/20 0.45
PRKCD Q05655 1/20 0.45
MINK1 Q8N4C8 1/20 0.45

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
SCHEMBL811919 0.93 S1PR1 (0.84) S1PR1S1PR3
SCHEMBL566670 0.84 S1PR1 (1.00) S1PR1S1PR3
SCHEMBL565149 0.84 S1PR1 (1.00) S1PR1S1PR3
SCHEMBL566505 0.80 S1PR1 (1.00) S1PR1S1PR3
SCHEMBL566455 0.79 S1PR1 (1.00) S1PR1S1PR3
SCHEMBL566078 0.77 S1PR1 (0.78) S1PR1S1PR3
SCHEMBL565947 0.75 S1PR1 (1.00) S1PR1S1PR3
SCHEMBL10139282 0.72 S1PR1 (0.81) S1PR1S1PR3
SCHEMBL566013 0.71 S1PR1 (1.00) S1PR1S1PR3
SCHEMBL1964998 0.71 S1PR1 (0.66) S1PR1S1PR3MAP4K4MINK1

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-2344446-A1 S1P RECEPTORS MODULATORS Akaal Pharma Pty Ltd (AU) 2011-07-20 EP claimed
WO-2010042998-A1 S1P RECEPTORS MODULATORS AKAAL PHARMA PTY LTD (AU) 2010-04-22 WO claimed