SCHEMBL4067136

SCHEMBL4067136

C=C(C(N)=O)c1ccccc1C#N

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.41
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
PPIA P62937 1/20 0.39
POLB P06746 2/20 0.39
GAA P10253 2/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
LMNA P02545 2/20 0.38
KDM4E B2RXH2 2/20 0.37
ALDH1A1 P00352 2/20 0.37
HCRTR1 O43613 1/20 0.36
HCRTR2 O43614 1/20 0.36
TSHR P16473 1/20 0.36
PKM P14618 1/20 0.36
CDC7 O00311 1/20 0.36
HSD11B1 P28845 1/20 0.36
MCL1 Q07820 1/20 0.36

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
SCHEMBL3009389 0.83 LMNA (0.42) MAPTNPC1RAB9APPIAPOLB
SCHEMBL262368 0.80 NPC1 (0.58) MAPTNPC1RAB9APPIAPOLB
SCHEMBL28002036 0.79 NPC1 (0.56) MAPTNPC1RAB9APPIAPOLB
Bromide SCHEMBL28425575 0.79 NPC1 (0.56) MAPTNPC1RAB9APPIAPOLB
SCHEMBL27999131 0.77 GAA (0.44) MAPTPPIAPOLBGAASMN1; SMN2
Water SCHEMBL2505180 0.77 NPC1 (0.55) MAPTNPC1RAB9APPIAPOLB
SCHEMBL22551097 0.76 PPIA (0.43) MAPTPPIAPOLBGAALMNA
SCHEMBL515447 0.76 PPIA (0.43) MAPTPPIAPOLBGAASMN1; SMN2
SCHEMBL2913776 0.76 ALDH1A1 (0.45) MAPTPPIAPOLBGAASMN1; SMN2
SCHEMBL31000747 0.76 PPIA (0.45) MAPTPPIAPOLBGAALMNA

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
EP-1725240-A4 MUSCARINIC ACETYLCHOLINE RECEPTOR ANTAGONISTS GLAXO GROUP LTD (GB) 2009-03-25 EP disclosed
EP-1725240-A1 MUSCARINIC ACETYLCHOLINE RECEPTOR ANTAGONISTS GLAXO GROUP LIMITED (GB) 2006-11-29 EP disclosed
WO-2005094834-A1 MUSCARINIC ACETYLCHOLINE RECEPTOR ANTAGONISTS GLAXO GROUP LIMITED (GB) 2005-10-13 WO disclosed