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Sugi Predict / Compounds / SCHEMBL8932104

SCHEMBL8932104

SCHEMBL8932104

COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@](COc3ccc(NC(=O)C(F)(F)F)cc3)(n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ MGAT2 Q10469 3/20 0.32
▸ MAPT P10636 1/20 0.31
▸ GRIN2B Q13224 1/20 0.31
▸ USP2 O75604 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ CYP2D6 P10635 1/20 0.30
▸ MAPK1 P28482 1/20 0.30
▸ SMN1; SMN2 Q16637 1/20 0.30
▸ KCNA5 P22460 1/20 0.30
▸ TK1 P04183 1/20 0.30
▸ CCR3 P51677 1/20 0.30
▸ HCRTR1 O43613 2/20 0.30
▸ HCRTR2 O43614 2/20 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
SCHEMBL8932101 0.92 HCRTR1 (0.32) HCRTR1HCRTR2
SCHEMBL8932073 0.88 TK1 (0.34) SMN1; SMN2TK1
SCHEMBL8932016 0.85 TK2 (0.32) TK1
SCHEMBL8931997 0.78 TK1 (0.35) TK1
SCHEMBL8932014 0.77 TK2 (0.30) —
SCHEMBL6830773 0.77 TK1 (0.35) ALDH1A1TK1
SCHEMBL8932064 0.76 FPR1 (0.32) —
SCHEMBL8932069 0.73 TK1 (0.32) SMN1; SMN2TK1
SCHEMBL8932076 0.73 TYMP (0.39) TK1
SCHEMBL8931993 0.73 DTYMK (0.35) —

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5681940-A CONTAIN TETRAHYDROTHIOPHENE OR PYROLIDINE RINGS ICN PHARMACEUTICALS (US) 1997-10-28 — — US disclosed