SCHEMBL20002499

SCHEMBL20002499

CN1CCC(C(=O)N2CCC([S+]([O-])c3ccc(F)cc3)C2)(c2ccccc2)CC1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 11/20 0.45
OPRM1 P35372 3/20 0.40
SLC6A4 P31645 2/20 0.40
SLC22A1 O15245 1/20 0.40
ADRA1A P35348 1/20 0.40
OPRD1 P41143 1/20 0.40
OPRK1 P41145 1/20 0.40
KCNH2 Q12809 1/20 0.40
NPY1R P25929 1/20 0.40
KMT2A Q03164 2/20 0.39
MEN1 O00255 1/20 0.39
OPRL1 P41146 1/20 0.38
CHRM5 P08912 1/20 0.38
CHRM3 P20309 1/20 0.38

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
SCHEMBL20002171 0.84 KMT2A (0.38) HSD11B1OPRM1KMT2A
SCHEMBL20003044 0.78 RORC (0.40)
SCHEMBL20002167 0.77 KDM1A (0.40) CHRM5CHRM3
SCHEMBL20002564 0.76 NAMPT (0.41) HSD11B1KMT2A
SCHEMBL20003241 0.76 RORC (0.41) HSD11B1KMT2A
SCHEMBL20002207 0.75 RORC (0.45)
SCHEMBL20002926 0.75 RORC (0.43) KCNH2OPRL1
SCHEMBL20002856 0.75 RORC (0.42) HSD11B1KMT2A
SCHEMBL20002748 0.74 RORC (0.39) HSD11B1KMT2A
SCHEMBL20003052 0.74 HSD11B1 (0.38) HSD11B1KMT2AMEN1

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-3092229-B1 PYRROLIDINYL SULFONE DERIVATIVES AND THEIR USE AS ROR GAMMA MODULATORS BRISTOL MYERS SQUIBB CO (US) 2018-03-28 EP disclosed