SCHEMBL7565876

SCHEMBL7565876

C=CC(=O)C(C(C)=O)c1cccc(C#N)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.40
TNF P01375 1/20 0.38
ADRA1D P25100 4/20 0.38
ADRA1A P35348 2/20 0.38
ADRA2B P18089 1/20 0.38
GRM4 Q14833 1/20 0.38
ADRA1B P35368 1/20 0.37
GPR139 Q6DWJ6 1/20 0.37
CNR1 P21554 3/20 0.35
CNR2 P34972 3/20 0.35
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
MAPT P10636 1/20 0.35
KMT2A Q03164 1/20 0.35
PDCD1 Q15116 1/20 0.35
CD274 Q9NZQ7 1/20 0.35
F11 P03951 1/20 0.35
FFAR1 O14842 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
SCHEMBL8028848 0.82 MAPT (0.38) GSK3BALDH1A1MAPT
SCHEMBL28471872 0.79 TP53 (0.42) ALDH1A1MAPT
SCHEMBL6317665 0.78 KCNA5 (0.41) GSK3BTNFADRA1DADRA1AADRA2B
SCHEMBL28900487 0.78 MEN1 (0.41) ADRA1DMEN1ALDH1A1MAPTKMT2A
SCHEMBL28351722 0.75 SRC (0.52) GSK3BTNFGRM4GPR139MEN1
SCHEMBL28860721 0.74 LOXL2 (0.40) ADRA1DALDH1A1
SCHEMBL6163795 0.73 ENPP2 (0.46) GSK3BTNFADRA1DADRA1AADRA2B
SCHEMBL8028851 0.73 ALDH1A1 (0.48) MEN1ALDH1A1MAPTKMT2A
SCHEMBL28224173 0.72 MEN1 (0.47) ADRA2BMEN1ALDH1A1MAPTKMT2A
SCHEMBL1043636 0.71 PDCD1 (0.51) GSK3BTNFGRM4GPR139CNR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0440324-B1 Substituted beta-diketones and their use in the treatment of inflammatory bowel disease ORION YHTYMAE OY (FI) 2000-04-12 EP claimed
EP-0817615-B1 PERORAL COMPOSITION FOR CONTROLLED RELEASE IN THE LOWER GASTROINTESTINAL TRACT ORION YHTYMAE OY (FI) 2002-08-07 EP disclosed
US-5962024-A DRUG RELEASE CONTROLLING AGENT CONSISTS SUBSTANTIALLY OF A PH-SENSITIVE ENTERIC POLYMER. ORION-YHTYMA OY (FI) 1999-10-05 US disclosed
EP-0817615-A2 PERORAL COMPOSITION FOR CONTROLLED RELEASE IN THE LOWER GASTROINTESTINAL TRACT ORION-YHTYMÄ OY (FI) 1998-01-14 EP disclosed
WO-1996029058-A1 PERORAL COMPOSITION FOR CONTROLLED RELEASE IN THE LOWER GASTROINTESTINAL TRACT Orion-Yhtymä Oy (FI) 1996-09-26 WO disclosed