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Sugi Predict / Compounds / SCHEMBL9117783

SCHEMBL9117783

SCHEMBL9117783

CS(=O)(=O)c1ccc(C2=CC3(C=C2c2cccnc2)CCCC3)cc1

nearest known ligand 0.56

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 14/20 0.56
▸ PTGS1 P23219 7/20 0.56
▸ LRRK2 Q5S007 1/20 0.44
▸ CA12 O43570 1/20 0.43
▸ CA1 P00915 1/20 0.43
▸ CA2 P00918 1/20 0.43
▸ CA9 Q16790 1/20 0.43

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
SCHEMBL9118177 0.97 PTGS2 (0.56) PTGS2PTGS1LRRK2CA12CA1
SCHEMBL9117663 0.95 PTGS2 (0.62) PTGS2PTGS1LRRK2CA12CA1
SCHEMBL9119850 0.85 PTGS2 (0.62) PTGS2PTGS1
SCHEMBL9116491 0.85 PTGS2 (0.66) PTGS2PTGS1
SCHEMBL9117865 0.85 CA2 (0.61) PTGS2PTGS1CA12CA1CA2
SCHEMBL9119469 0.83 PTGS2 (0.57) PTGS2PTGS1
SCHEMBL9118505 0.82 PTGS2 (0.62) PTGS2PTGS1
SCHEMBL9119828 0.82 PTGS2 (0.66) PTGS2PTGS1
SCHEMBL9117471 0.81 PTGS2 (0.57) PTGS2PTGS1
SCHEMBL8974347 0.80 PTGS2 (0.62) PTGS2PTGS1LRRK2CA12CA1

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
WO-1995030652-A1 SUBSTITUTED SPIRODIENES FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1995-11-16 — — WO claimed
WO-1995030652-A1 SUBSTITUTED SPIRODIENES FOR THE TREATMENT OF INFLAMMATION G.D. SEARLE & CO. (US) 1995-11-16 — — WO disclosed