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SCHEMBL13592524

SCHEMBL13592524

C#CCOc1cc(COc2cc(COc3cc(COc4ccc(C(C)(c5ccc(OCc6cc(OCc7cc(OCc8cc(OCC#C)cc(OCC#C)c8)cc(OCc8cc(OCC#C)cc(OCC#C)c8)c7)cc(OCc7cc(OCc8cc(OCC#C)cc(OCC#C)c8)cc(OCc8cc(OCC#C)cc(OCC#C)c8)c7)c6)cc5)c5ccc(OCc6cc(OCc7cc(OCc8cc(OCC#C)cc(OCC#C)c8)cc(OCc8cc(OCC#C)cc(OCC#C)c8)c7)cc(OCc7cc(OCc8cc(OCC#C)cc(OCC#C)c8)cc(OCc8cc(OCC#C)cc(OCC(C)I)c8)c7)c6)cc5)cc4)cc(OCc4cc(OCc5cc(OCC#C)cc(OCC#C)c5)cc(OCc5cc(OCC#C)cc(OCC#C)c5)c4)c3)cc(OCc3cc(OCC#C)cc(OCC#C)c3)c2)cc(OCC#C)c1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ APP P05067 1/20 0.36
▸ MAOA P21397 6/20 0.35
▸ MAOB P27338 6/20 0.35
▸ GSTP1 P09211 1/20 0.35
▸ PPARG P37231 3/20 0.34
▸ PPARD Q03181 3/20 0.34
▸ PPARA Q07869 3/20 0.34
▸ ACHE P22303 1/20 0.33
▸ CA12 O43570 1/20 0.32
▸ CA1 P00915 1/20 0.32
▸ CA2 P00918 1/20 0.32
▸ CA4 P22748 1/20 0.32
▸ CA7 P43166 1/20 0.32
▸ CA9 Q16790 1/20 0.32
▸ NR4A2 P43354 1/20 0.32
▸ HTT P42858 1/20 0.32
▸ HIF1A Q16665 1/20 0.32
▸ RXRA P19793 1/20 0.32
▸ RXRB P28702 1/20 0.32
▸ MGAM O43451 1/20 0.30

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
SCHEMBL13592453 0.89 GSTP1 (0.42) APPMAOAMAOBGSTP1PPARG
SCHEMBL13592454 0.84 GSTP1 (0.38) APPMAOAMAOBGSTP1PPARG
SCHEMBL4278557 0.76 CA12 (0.49) MAOAMAOBGSTP1ACHECA12
SCHEMBL14222920 0.72 ESR1 (0.47) MAOAMAOBGSTP1ACHECA12
SCHEMBL15803992 0.72 CA12 (0.45) MAOAMAOBGSTP1PPARGACHE
SCHEMBL14422352 0.71 APP (0.44) APPMAOBPPARGPPARDPPARA
SCHEMBL14456128 0.71 APP (0.44) APPMAOBPPARGPPARDPPARA
SCHEMBL14456122 0.71 PARP10 (0.51) APPMAOBPPARGPPARDPPARA
SCHEMBL23813386 0.71 MAOB (0.48) MAOAMAOBGSTP1ACHECA12
SCHEMBL5104116 0.67 SMN1; SMN2 (0.50) APPMAOAMAOBGSTP1ACHE

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-20090306310-A1 Method of using click chemistry to functionalize dendrimers THE SCRIPPS RESEARCH INSTITUTE (US) 2009-12-10 — — US disclosed
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