SCHEMBL8629705

SCHEMBL8629705

CN(C)CCn1cc(-c2ccccc2)c(-c2ccccc2S(N)(=O)=O)n1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGIR P43119 1/20 0.43
PTGS2 P35354 1/20 0.40
F10 P00742 4/20 0.39
F2 P00734 2/20 0.39
PRSS1 P07477 2/20 0.39
PRSS2 P07478 2/20 0.39
PRSS3 P35030 2/20 0.39
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA9 Q16790 1/20 0.37
BRAF P15056 1/20 0.37
MAPK3 P27361 1/20 0.37
MAPK1 P28482 1/20 0.37
HTR6 P50406 3/20 0.36
HTR7 P34969 1/20 0.35
KDM4E B2RXH2 1/20 0.35

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
SCHEMBL8630931 0.92 F10 (0.39) PTGIRPTGS2F10F2PRSS1
SCHEMBL8631461 0.91 PTGS2 (0.49) PTGIRPTGS2F10F2PRSS1
SCHEMBL8627604 0.91 PTGS2 (0.41) PTGS2F10F2PRSS1PRSS2
SCHEMBL8632189 0.89 MEN1 (0.50) F10F2
SCHEMBL7780795 0.85 PTGS2 (0.52) PTGIRPTGS2CA1CA2CA9
SCHEMBL8628116 0.84 ALOX5AP (0.41) PTGS2F10F2PRSS1PRSS2
SCHEMBL8635543 0.84 PTGIR (0.51) PTGIRPTGS2F10F2PRSS1
SCHEMBL8634386 0.82 PTGS2 (0.50) PTGS2F10
SCHEMBL8631182 0.80 PTGS2 (0.44) PTGIRPTGS2CA1CA2CA9
SCHEMBL8628190 0.79 F10 (0.48) PTGS2F10F2PRSS1PRSS2

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-5756530-A NON-STEROIDAL ANTIINFLAMMATORY AGENTS WITH REDUCED SIDE EFFECTS G. D. SEARLE & CO. (US) 1998-05-26 US disclosed