SCHEMBL5601418

SCHEMBL5601418

CN(C)CCCOCC(c1ccc(C(F)(F)F)cc1)c1nccn1C

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 2/20 0.44
SLC6A4 P31645 2/20 0.41
HRH3 Q9Y5N1 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.37
CACNA1B Q00975 4/20 0.37
MAPT P10636 2/20 0.36
KDM4E B2RXH2 1/20 0.36
CACNA1H O95180 2/20 0.35
LDHA P00338 2/20 0.35
LDHB P07195 2/20 0.35
NOS1 P29475 2/20 0.34
KMT2A Q03164 1/20 0.34
UTS2R Q9UKP6 1/20 0.34
SLC6A5 Q9Y345 1/20 0.34

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
SCHEMBL4907871 0.83 SLC6A4 (0.40) FFAR1SLC6A4HRH3L3MBTL1CACNA1B
SCHEMBL5924545 0.79 HRH3 (0.43) FFAR1SLC6A4HRH3L3MBTL1MAPT
SCHEMBL5599142 0.75 FFAR1 (0.52) FFAR1L3MBTL1MAPTKDM4ELDHA
SCHEMBL5441988 0.75 KDM4E (0.40) FFAR1SLC6A4HRH3L3MBTL1MAPT
SCHEMBL4910706 0.73 GAA (0.46) FFAR1SLC6A4MAPTKDM4EKMT2A
SCHEMBL4907362 0.72 MAPT (0.40) SLC6A4HRH3CACNA1BMAPTCACNA1H
SCHEMBL4899550 0.71 CHRM2 (0.40) SLC6A4HRH3CACNA1BMAPTCACNA1H
SCHEMBL4906765 0.71 KDM4E (0.65) FFAR1L3MBTL1MAPTKDM4ELDHA
SCHEMBL4906658 0.69 MAPT (0.38) SLC6A4HRH3MAPTKDM4EKMT2A
SCHEMBL4910626 0.68 HRH3 (0.51) SLC6A4HRH3L3MBTL1MAPTKDM4E

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-1746986-A1 ACTIVE SUBSTANCE COMBINATION COMPRISING A CARBINOL COMBINED TO AT LEAST AN NSAID LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2007-01-31 EP claimed
WO-2005097099-A1 ACTIVE SUBSTANCE COMBINATION COMPRISING A CARBINOL COMBINED TO AT LEAST AN NSAID LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2005-10-20 WO claimed