SCHEMBL990111

SCHEMBL990111

Cc1cccc(C#C[C@@]2(O)CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 19/20 0.47
NPC1 O15118 1/20 0.40
ALDH1A1 P00352 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C19 P33261 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40

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
SCHEMBL990100 0.85 GRM5 (0.47) GRM5
SCHEMBL990750 0.81 GRM5 (0.56) GRM5
SCHEMBL991609 0.80 GRM5 (0.46) GRM5
SCHEMBL989481 0.79 GRM5 (0.47) GRM5
SCHEMBL990155 0.79 GRM5 (0.47) GRM5
SCHEMBL990050 0.78 ALDH1A1 (0.48) GRM5ALDH1A1
SCHEMBL991105 0.78 ALDH1A1 (0.48) GRM5ALDH1A1
SCHEMBL990906 0.78 GRM5 (0.46) GRM5
SCHEMBL990930 0.78 GRM5 (0.47) GRM5NPC1RAB9A
SCHEMBL991428 0.78 GRM5 (0.47) GRM5NPC1RAB9A

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
WO-2011137206-A1 PREDICTIVE MARKERS USEFUL IN THE TREATMENT OF FRAGILE X SYNDROME (FXS) NOVARTIS AG (CH) 2011-11-03 WO disclosed
EP-2320892-A2 COMBINATION PRODUCTS Novartis AG (CH) 2011-05-18 EP disclosed
EP-2272509-A1 New Uses of metabotropic glutamate receptors Novartis AG (CH) 2011-01-12 EP disclosed