SCHEMBL2228801

SCHEMBL2228801

CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.CC[n+]1ccc(C)cc1.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.42
CHKA P35790 1/20 0.37
GGPS1 O95749 2/20 0.34
GAA P10253 1/20 0.31
LMNA P02545 2/20 0.31
HPGD P15428 1/20 0.31
TERT O14746 1/20 0.31
TSHR P16473 1/20 0.30
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
KDM4E B2RXH2 1/20 0.30
ALDH1A1 P00352 1/20 0.30
RAB9A P51151 1/20 0.30

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
SCHEMBL2228281 0.86 HTT (0.50) HTTCHKAGGPS1GAALMNA
SCHEMBL2229292 0.83 HTT (0.61) HTTGGPS1LMNATSHRMEN1
SCHEMBL62492 0.82
SCHEMBL2229224 0.82 HTT (0.70) HTTLMNATSHRMEN1KMT2A
SCHEMBL2230433 0.80 HTT (0.73) HTTLMNATSHRMEN1KMT2A
SCHEMBL2228939 0.80 HTT (0.73) HTTLMNATSHRMEN1KMT2A
SCHEMBL2229289 0.80 HTT (0.73) HTTLMNATSHRMEN1KMT2A
SCHEMBL2229002 0.80 HTT (0.73) HTTLMNATSHRMEN1KMT2A
SCHEMBL2230238 0.80 HTT (0.73) HTTLMNATSHRMEN1KMT2A
Bromide SCHEMBL1502745 0.80 HTT (0.54) HTTCHKATERTMEN1KMT2A

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-1730157-B1 IONIC LIQUIDS COMPRISING FLUORALKYLTRIFFLUOROBORATE ANIONS MERCK PATENT GMBH (DE) 2011-07-27 EP disclosed
EP-1730157-A1 IONIC LIQUIDS COMPRISING FLUORALKYLTRIFFLUOROBORATE ANIONS MERCK PATENT GmbH (DE) 2006-12-13 EP disclosed
WO-2005105815-A1 IONIC LIQUIDS COMPRISING FLUORALKYLTRIFFLUOROBORATE ANIONS MERCK PATENT GMBH (DE) 2005-11-10 WO disclosed