SCHEMBL3944697

SCHEMBL3944697

CCCCCCCCOc1ccc(C(=O)NNC(=O)C2(C)COC(C)(C)N2C(=O)OCCCC)cc1C(F)(F)F

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
THRA P10827 2/20 0.45
THRB P10828 2/20 0.45
S1PR1 P21453 3/20 0.41
PPARG P37231 2/20 0.38
PPARD Q03181 2/20 0.38
PPARA Q07869 2/20 0.38
CNR2 P34972 2/20 0.38
PLA2G2D Q9UNK4 1/20 0.37
SMPD1 P17405 6/20 0.37
SCN9A Q15858 2/20 0.37
RXRA P19793 1/20 0.36

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
SCHEMBL2945532 0.91 THRA (0.44) THRATHRBS1PR1PPARGPPARD
SCHEMBL2945531 0.91 THRA (0.44) THRATHRBS1PR1PPARGPPARD
SCHEMBL2955178 0.91 THRA (0.47) THRATHRBS1PR1PPARGPPARD
SCHEMBL1171971 0.91 THRA (0.47) THRATHRBS1PR1PPARGPPARD
SCHEMBL4018047 0.90 THRA (0.45) THRATHRBS1PR1PPARGPPARD
SCHEMBL13527833 0.88 THRA (0.41) THRATHRBS1PR1PPARGPPARD
SCHEMBL3180727 0.87 THRA (0.43) THRATHRBS1PR1PPARGPPARD
SCHEMBL13238161 0.82 S1PR1 (0.35) THRATHRBS1PR1PPARGPPARD
SCHEMBL2946699 0.82 S1PR1 (0.37) THRATHRBS1PR1PPARGPPARD
SCHEMBL13238163 0.81 PPARG (0.35) THRATHRBS1PR1PPARGPPARD

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-2046746-A2 CHEMICAL COMPOUNDS Praecis Pharmaceuticals Incorporated (US) 2009-04-15 EP disclosed
WO-2008016692-A2 CHEMICAL COMPOUNDS PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-02-07 WO disclosed