SCHEMBL8806544

SCHEMBL8806544

Cc1[nH]c2ccccc2c1/C=c1\[nH]c(=O)/c(=C/c2ccc(SCCN(C)C)s2)[nH]c1=O

nearest known ligand 0.68

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SERPINE1 P05121 9/20 0.68
HTR6 P50406 1/20 0.37
GAA P10253 1/20 0.35
MAPT P10636 2/20 0.34
CYP3A4 P08684 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
MCL1 Q07820 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
MPO P05164 2/20 0.34
HAVCR2 Q8TDQ0 1/20 0.34
KAT2B Q92831 1/20 0.34
KDM4E B2RXH2 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
HPGD P15428 1/20 0.33
GFER P55789 1/20 0.33

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
SCHEMBL7362877 0.85 SERPINE1 (0.72) SERPINE1KAT2B
SCHEMBL7362875 0.85 SERPINE1 (0.72) SERPINE1KAT2B
SCHEMBL7359303 0.81 SERPINE1 (1.00) SERPINE1KAT2B
SCHEMBL7359291 0.81 SERPINE1 (1.00) SERPINE1KAT2B
SCHEMBL7354523 0.81 SERPINE1 (0.72) SERPINE1KAT2BKDM4E
SCHEMBL7354535 0.81 SERPINE1 (0.72) SERPINE1KAT2BKDM4E
SCHEMBL7355821 0.80 SERPINE1 (0.64) SERPINE1GAAMAPTCYP3A4KDM4E
SCHEMBL7355836 0.80 SERPINE1 (0.64) SERPINE1GAAMAPTCYP3A4KDM4E
SCHEMBL7358028 0.79 SERPINE1 (1.00) SERPINE1HPGD
SCHEMBL7358033 0.79 SERPINE1 (1.00) SERPINE1HPGD

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
EP-0799218-A1 DIARYL-2-(5H)-FURANONES AS COX-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1997-10-08 EP disclosed