SCHEMBL8997213

SCHEMBL8997213

CCCC(=O)Nc1c(C#N)cnn1-c1ccccc1

nearest known ligand 0.64

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GFER P55789 1/20 0.64
PTGS1 P23219 7/20 0.60
PTGS2 P35354 7/20 0.60
ALDH1A1 P00352 2/20 0.47
CNKSR1 Q969H4 2/20 0.47
ADORA2A P29274 2/20 0.46
ADORA1 P30542 2/20 0.46
TSHR P16473 1/20 0.45
MAPK14 Q16539 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
SCHEMBL12346935 0.85 GFER (0.67) GFERPTGS1PTGS2ALDH1A1CNKSR1
SCHEMBL10618154 0.83 PTGS1 (0.68) GFERPTGS1PTGS2CNKSR1
SCHEMBL10616707 0.79 PTGS1 (0.51) GFERPTGS1PTGS2ALDH1A1ADORA2A
SCHEMBL8997234 0.79 GFER (0.58) GFERPTGS1PTGS2ALDH1A1TSHR
SCHEMBL23598936 0.76 GFER (0.51) GFERPTGS1PTGS2
SCHEMBL11091915 0.75 PTGS1 (0.45) GFERPTGS1PTGS2CNKSR1ADORA2A
SCHEMBL11116842 0.75 SMN1; SMN2 (0.47) GFERPTGS1PTGS2ALDH1A1TSHR
SCHEMBL8551424 0.74 PTGS1 (0.65) GFERPTGS1PTGS2CNKSR1
SCHEMBL11090732 0.74 CYP2D6 (0.46) GFERPTGS1PTGS2ALDH1A1
SCHEMBL11094132 0.74 PTGS1 (0.46) GFERPTGS1PTGS2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5486618-A PLANT SAFENING AGENTS BASF AKTIENGESELLSCHAFT (DE) 1996-01-23 US disclosed
EP-0561836-A1 SUBSTITUTED 5-AMINOPYRAZOLS BASF Aktiengesellschaft (DE) 1993-09-29 EP disclosed
WO-1992010480-A1 SUBSTITUTED 5-AMINOPYRAZOLS BASF AKTIENGESELLSCHAFT (DE) 1992-06-25 WO disclosed