SCHEMBL990050

SCHEMBL990050

Cc1cccc(C#C[C@@]2(O)CCC[C@@H](NC(=O)c3ccco3)C2)c1

nearest known ligand 0.48

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.48
HPGD P15428 1/20 0.48
GRM5 P41594 16/20 0.48
KMT2A Q03164 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47

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
SCHEMBL991105 1.00 ALDH1A1 (0.48) ALDH1A1HPGDGRM5KMT2AL3MBTL1
SCHEMBL4507971 0.92 GRM5 (0.44) ALDH1A1HPGDGRM5KMT2AL3MBTL1
SCHEMBL990107 0.90 ALDH1A1 (0.49) ALDH1A1HPGDGRM5KMT2AL3MBTL1
SCHEMBL990808 0.90 ALDH1A1 (0.49) ALDH1A1HPGDGRM5KMT2AL3MBTL1
SCHEMBL990781 0.89 ALDH1A1 (0.48) ALDH1A1HPGDGRM5KMT2AL3MBTL1
SCHEMBL990810 0.89 ALDH1A1 (0.48) ALDH1A1HPGDGRM5KMT2AL3MBTL1
SCHEMBL989481 0.85 GRM5 (0.47) GRM5
SCHEMBL990155 0.85 GRM5 (0.47) GRM5
SCHEMBL990930 0.84 GRM5 (0.47) GRM5
SCHEMBL991428 0.84 GRM5 (0.47) GRM5

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 2 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-2272509-A1 New Uses of metabotropic glutamate receptors Novartis AG (CH) 2011-01-12 EP disclosed