SCHEMBL5821188

SCHEMBL5821188

COCCN1COC(c2ccc(OCC[C@@H](O)C(F)(F)F)cc2)=N1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.32
KCNH2 Q12809 1/20 0.32
LTA4H P09960 1/20 0.31
TAAR1 Q96RJ0 1/20 0.31
MMP2 P08253 1/20 0.30
MMP3 P08254 1/20 0.30
MMP7 P09237 1/20 0.30
MMP9 P14780 1/20 0.30
MMP8 P22894 1/20 0.30
MMP13 P45452 1/20 0.30
ALOX15 P16050 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
CNR1 P21554 2/20 0.30
CNR2 P34972 2/20 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
SCHEMBL5821190 0.81 MAPT (0.32) HRH3TAAR1
SCHEMBL7298728 0.74 MAOB (0.42)
SCHEMBL9424025 0.73 DHFR (0.42)
SCHEMBL3505299 0.66 GPR55 (0.33)
SCHEMBL3505304 0.66 GPR55 (0.33)
(R/R)Befloxatone SCHEMBL6455164 0.62 GRM2 (0.53)
(R/R)Befloxatone SCHEMBL9462907 0.62 GRM2 (0.53)
(R/R)Befloxatone SCHEMBL9482918 0.62 GRM2 (0.53)
(R/R)Befloxatone SCHEMBL9463277 0.62 GRM2 (0.53)
(R/R)Befloxatone SCHEMBL3699065 0.62 GRM2 (0.53)

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2006138475-A2 MAO-B INHIBITORS USEFUL FOR TREATING OBESITY JENRIN DISCOVERY (US) 2006-12-28 WO claimed