SCHEMBL27353262

SCHEMBL27353262

CN1C[S+]([O-])c2cc(CCCNCc3ccc(C(F)(F)F)cc3)ccc21

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SCN8A Q9UQD0 2/20 0.41
TMEM97 Q5BJF2 4/20 0.35
KCNH2 Q12809 3/20 0.35
MC4R P32245 1/20 0.34
PHGDH O43175 1/20 0.33
PPARA Q07869 2/20 0.33
PPARG P37231 1/20 0.33
RHOC P08134 1/20 0.33
RHOA P61586 1/20 0.33
ADRB2 P07550 1/20 0.32
PPARD Q03181 1/20 0.32
CCR3 P51677 1/20 0.32
HRH3 Q9Y5N1 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
SCHEMBL27325421 0.86 CHRM2 (0.44)
SCHEMBL8948208 0.86 SIGMAR1 (0.44)
SCHEMBL7756742 0.83 CHRM2 (0.48) SCN8A
SCHEMBL8948251 0.77 CNR1 (0.33)
SCHEMBL7760542 0.77 SCN8A (0.41) SCN8ATMEM97KCNH2MC4RPHGDH
Hydrochloric Acid SCHEMBL8871371 0.74 L3MBTL1 (0.40) KCNH2
SCHEMBL8110040 0.74 ALDH1A1 (0.39) HRH3
SCHEMBL8109679 0.73 MAPT (0.41) TMEM97ADRB2
SCHEMBL9684037 0.73 S1PR1 (0.38)
SCHEMBL7760492 0.73

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
CN-1050601-C Preparation and the pharmaceutical compositions which contain them ADIR (FR) 2000-03-22 CN disclosed
CN-1111626-A Preparation and the pharmaceutical compositions which contain them ADIR (FR) 1995-11-15 CN disclosed