SCHEMBL6657367

SCHEMBL6657367

CC(C)(C)c1ccc(OCCC2CCN(c3cc([N+](=O)[O-])cc[n+]3[O-])CC2)cc1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HTR6 P50406 1/20 0.42
KDM4E B2RXH2 2/20 0.39
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
HRH3 Q9Y5N1 6/20 0.38
SIGMAR1 Q99720 1/20 0.38
ACHE P22303 2/20 0.37
LTA4H P09960 2/20 0.37
PTGS2 P35354 2/20 0.37
ALDH1A1 P00352 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
PTGS1 P23219 1/20 0.36

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
SCHEMBL6657970 0.85 ACHE (0.39) MEN1KMT2AACHEALDH1A1SMN1; SMN2
SCHEMBL6660658 0.84 CHRNB4 (0.43) KDM4EMEN1KMT2ALTA4HPTGS2
SCHEMBL6658483 0.84 MAPT (0.45) MEN1KMT2AHRH3ACHELTA4H
SCHEMBL6658813 0.84 MEN1 (0.44) KDM4EMEN1KMT2AACHEALDH1A1
SCHEMBL6661589 0.83 LTA4H (0.41) KDM4EMEN1KMT2AHRH3SIGMAR1
SCHEMBL6659951 0.83 MAPT (0.40) MEN1KMT2A
SCHEMBL6658785 0.81 CHRNB4 (0.44) HRH3LTA4HPTGS2
SCHEMBL6657442 0.81 MAOB (0.42) MEN1KMT2AACHEALDH1A1
SCHEMBL6657776 0.81 MAOB (0.48) MEN1KMT2AALDH1A1
SCHEMBL6660137 0.80 CYP2D6 (0.42) KDM4EALDH1A1SMN1; SMN2

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
WO-2004004715-A2 NOVEL DELTA OPIOID RECEPTOR LIGANDS GLAXOSMITHKLINE SPA (IT) 2004-01-15 WO disclosed