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Sugi Predict / Compounds / SCHEMBL3564953

SCHEMBL3564953

SCHEMBL3564953

CN1CCN(CCC2CCc3c2cnn3-c2ccccc2)CC1.c1ccc(-n2ncc3c2CCC3CCN2CCN(C3CCCCC3)CC2)cc1.c1ccc(-n2ncc3c2CCCC3CCN2CCCCCC2)cc1

nearest known ligand 0.73

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 17/20 0.64
▸ TMEM97 Q5BJF2 2/20 0.64
▸ CHRM2 P08172 1/20 0.43
▸ CHRM4 P08173 1/20 0.43
▸ ABCB1 P08183 1/20 0.43
▸ CHRM5 P08912 1/20 0.43
▸ ADRA2A P08913 1/20 0.43
▸ CHRM1 P11229 1/20 0.43
▸ ADRA2B P18089 1/20 0.43
▸ ADRA2C P18825 1/20 0.43
▸ CHRM3 P20309 1/20 0.43
▸ KCNH2 Q12809 1/20 0.43

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
SCHEMBL956567 0.92 SIGMAR1 (0.64) SIGMAR1TMEM97CHRM2CHRM4ABCB1
SCHEMBL955127 0.87 SIGMAR1 (0.67) SIGMAR1TMEM97
SCHEMBL953780 0.86 SIGMAR1 (0.83) SIGMAR1TMEM97
SCHEMBL958221 0.86 SIGMAR1 (0.83) SIGMAR1TMEM97
SCHEMBL956401 0.85 SIGMAR1 (0.73) SIGMAR1TMEM97
SCHEMBL956189 0.84 SIGMAR1 (0.75) SIGMAR1TMEM97
Oxalic Acid SCHEMBL957526 0.81 SIGMAR1 (0.75) SIGMAR1TMEM97
SCHEMBL957538 0.81 SIGMAR1 (0.82) SIGMAR1TMEM97
SCHEMBL956397 0.80 SIGMAR1 (0.77) SIGMAR1TMEM97
Oxalic Acid SCHEMBL955825 0.80 SIGMAR1 (0.67) SIGMAR1TMEM97

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
US-7829559-B2 Substituted pyrazole sigma receptor antagonists LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2010-11-09 — — US claimed