Sugi Predict

Sugi Predict / Compounds / SCHEMBL4449501

SCHEMBL4449501

SCHEMBL4449501

CC(c1ccc(-c2cc3cc(C(O)c4ccccc4)ccc3o2)c(F)c1)N1CC(C(=O)O)C1

nearest known ligand 0.50

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 14/20 0.50
▸ S1PR3 Q99500 6/20 0.50
▸ KCNH2 Q12809 1/20 0.50
▸ MAOB P27338 2/20 0.38
▸ MAOA P21397 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
SCHEMBL4436361 0.86 S1PR1 (0.49) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL4449550 0.85 S1PR1 (0.60) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL1602824 0.85 S1PR1 (0.70) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL2412538 0.84 S1PR1 (0.66) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL4449499 0.84 S1PR1 (0.58) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL1602358 0.83 S1PR1 (0.74) S1PR1S1PR3KCNH2
SCHEMBL12269426 0.83 S1PR1 (0.74) S1PR1S1PR3KCNH2
SCHEMBL16152972 0.80 S1PR1 (0.63) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL4564250 0.79 S1PR1 (0.58) S1PR1S1PR3KCNH2MAOBMAOA
SCHEMBL4440524 0.79 S1PR1 (0.51) S1PR1S1PR3KCNH2

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-2121648-A2 S1P RECEPTOR MODULATING COMPOUNDS AND USE THEREOF EPIX Pharmaceuticals, Inc. (US) 2009-11-25 — — EP disclosed
WO-2007109334-A2 SIP RECEPTOR MODULATING COMPOUNDS AND USE THEREOF EPIX DELAWARE, INC. (US) 2007-09-27 — — WO disclosed