SCHEMBL3439848

SCHEMBL3439848

COc1cc(C)c([S+]([O-])N(C)CCOCC(=O)N(C)CC2CCN(c3ccncc3)CC2)c(C)c1

nearest known ligand 0.40

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 5/20 0.40
F10 P00742 12/20 0.39
NR1H4 Q96RI1 1/20 0.37
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35

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
SCHEMBL10118663 0.93 BDKRB1 (0.37) BDKRB1F10CYP1A2CYP3A4CYP2D6
SCHEMBL3440543 0.90 BDKRB1 (0.40) BDKRB1
SCHEMBL12012120 0.85 BDKRB1 (0.39) BDKRB1F10
SCHEMBL3440246 0.84 BDKRB1 (0.57) BDKRB1
SCHEMBL12047239 0.80 BDKRB1 (0.38) BDKRB1F10
SCHEMBL3440165 0.79 BDKRB1 (0.56) BDKRB1
SCHEMBL13063132 0.77 F10 (0.36) F10NR1H4
SCHEMBL13063102 0.76 BDKRB1 (0.38) BDKRB1F10NR1H4
SCHEMBL3440397 0.76 BDKRB1 (0.47) BDKRB1
SCHEMBL13063111 0.76 BDKRB1 (0.38) BDKRB1CYP1A2CYP3A4CYP2D6

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
EP-2402329-A1 Analgetic phenylsulphonamides Boehringer Ingelheim International GmbH (DE) 2012-01-04 EP disclosed