SCHEMBL9075220

SCHEMBL9075220

O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCc2[nH]cnc2C1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TNFSF11 O14788 2/20 0.43
TNF P01375 2/20 0.43
GABRP O00591 2/20 0.41
GABRD O14764 2/20 0.41
GABRA1 P14867 2/20 0.41
GABRB1 P18505 2/20 0.41
GABRG2 P18507 2/20 0.41
GABRB3 P28472 2/20 0.41
GABRA5 P31644 2/20 0.41
GABRA3 P34903 2/20 0.41
GABRA2 P47869 2/20 0.41
GABRB2 P47870 2/20 0.41
GABRA4 P48169 2/20 0.41
GABRE P78334 2/20 0.41
GABRA6 Q16445 2/20 0.41
GABRG1 Q8N1C3 2/20 0.41
GABRG3 Q99928 2/20 0.41
GABRQ Q9UN88 2/20 0.41

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
SCHEMBL9075226 0.92 HTR3A (0.48) TNFSF11TNFGABRPGABRDGABRA1
SCHEMBL3180338 0.81 HTR3A (0.55)
SCHEMBL3180342 0.81 HTR3A (0.55)
Fumaric Acid SCHEMBL9051552 0.80 NPSR1 (0.46)
SCHEMBL9048813 0.80 MEN1 (0.45)
SCHEMBL9051560 0.80 HTR3A (0.39)
Fumaric Acid SCHEMBL9052105 0.76 HTR3A (0.49)
SCHEMBL28289131 0.73 TNFSF11 (0.48) TNFSF11TNFGABRPGABRDGABRA1
SCHEMBL9050458 0.73 HTR3A (0.64)
SCHEMBL9048836 0.72 HTR3A (0.50)

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
US-5496942-A 5-HT3-RECEPTOR ANTAGONISTS YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1996-03-05 US disclosed
US-5344927-A 5-HT3 antagonist YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1994-09-06 US disclosed