SCHEMBL8779987

SCHEMBL8779987

O=C(C[N+](=O)[O-])c1cccc(-c2ccccc2)c1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERCC5 P28715 2/20 0.61
FEN1 P39748 2/20 0.61
KMO O15229 1/20 0.53
HDAC8 Q9BY41 2/20 0.49
ALOX5 P09917 2/20 0.43
PRSS1 P07477 1/20 0.43
PRSS2 P07478 1/20 0.43
PRSS3 P35030 1/20 0.43
POLB P06746 1/20 0.42
MAPK1 P28482 1/20 0.42
GPR52 Q9Y2T5 1/20 0.42
EPHX2 P34913 1/20 0.42
NR1H4 Q96RI1 1/20 0.42
FAAH O00519 1/20 0.42
NAAA Q02083 1/20 0.42
ALDH1A1 P00352 2/20 0.42
HDAC3 O15379 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42

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
SCHEMBL280150 0.84 MAPT (0.54) ERCC5FEN1ALOX5POLBMAPK1
SCHEMBL11756446 0.83 TP53 (0.56) KMONPC1MAPTRAB9A
Hydrochloric Acid SCHEMBL27286730 0.82 MAPT (0.52) ERCC5FEN1ALOX5POLBMAPK1
SCHEMBL9035708 0.79 CES2 (0.55) POLBHDAC1HDAC6MEN1HTT
SCHEMBL4869301 0.79 CA12 (0.50) KMOALDH1A1
SCHEMBL339923 0.78 ERCC5 (0.58) ERCC5FEN1ALOX5ALDH1A1KMT2A
SCHEMBL28415551 0.78 CES2 (0.66) KMOPRSS1PRSS2PRSS3MAPK1
SCHEMBL8980284 0.78 PBRM1 (0.49) KMOPRSS1PRSS2PRSS3POLB
SCHEMBL5619554 0.78 PARP1 (0.50) ALOX5ALDH1A1MEN1KMT2ANPC1
SCHEMBL1277041 0.78 PARP1 (0.50) HDAC8POLBHDAC6MEN1HTT

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-0783486-A1 NOVEL PROSTAGLANDIN SYNTHASE INHIBITORS THE DU PONT MERCK PHARMACEUTICAL COMPANY (US) 1997-07-16 EP disclosed