SCHEMBL588011

SCHEMBL588011

COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)cc1.O=c1cc([C@H]2CCN[C@H](c3ccc(C(F)(F)F)cc3)C2)o[nH]1

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PLG P00747 13/20 0.44
GABRA1 P14867 1/20 0.34
GABRG2 P18507 1/20 0.34
GABRB3 P28472 1/20 0.34
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 1/20 0.33
POLB P06746 1/20 0.33
GAA P10253 1/20 0.33
MAPK1 P28482 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
ROCK2 O75116 1/20 0.33
P2RY14 Q15391 1/20 0.33
TMEM97 Q5BJF2 1/20 0.32
SIGMAR1 Q99720 1/20 0.32

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
SCHEMBL588272 0.93 PLG (0.42) PLGGABRA1GABRG2GABRB3
SCHEMBL598012 0.92 PLG (0.42) PLGGABRA1GABRG2GABRB3KDM4E
SCHEMBL3069533 0.92 PLG (0.42) PLGGABRA1GABRG2GABRB3KDM4E
SCHEMBL580825 0.92 PLG (0.42) PLGGABRA1GABRG2GABRB3KDM4E
SCHEMBL588248 0.92 PLG (0.42) PLGGABRA1GABRG2GABRB3KDM4E
SCHEMBL587886 0.89 PLG (0.43) PLGGABRA1GABRG2GABRB3
SCHEMBL581798 0.87 PLG (0.39) PLGGABRA1GABRG2GABRB3
SCHEMBL587169 0.87 PLG (0.39) PLGGABRA1GABRG2GABRB3
SCHEMBL582098 0.86 PLG (0.41) PLGGABRA1GABRG2GABRB3TMEM97
SCHEMBL581153 0.84 PLG (0.43) PLGGABRA1GABRG2GABRB3KDM4E

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
EP-2417131-A1 ISOXAZOL-3(2H)-ONE ANALOGS AS THERAPEUTIC AGENTS AstraZeneca AB (SE) 2012-02-15 EP disclosed
WO-2010117323-A1 METHOD AND APPARATUS FOR PRODUCING HEAT ENERGY AND CARBON DIOXIDE ASTRAZENECA AB (SE) 2010-10-14 WO disclosed