SCHEMBL9420544

SCHEMBL9420544

O=C(OCCOCCOCCOCCOC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.60
CES2 O00748 1/20 0.58
CES1 P23141 1/20 0.58
TP53 P04637 1/20 0.57
POLB P06746 2/20 0.56
MAPT P10636 2/20 0.56
MEN1 O00255 1/20 0.56
CTDSP1 Q9GZU7 1/20 0.56
ALDH1A1 P00352 3/20 0.55
TSHR P16473 2/20 0.55
ADRB2 P07550 2/20 0.55
ADRB1 P08588 2/20 0.55
ADRB3 P13945 2/20 0.55
RAB9A P51151 2/20 0.53
NPC1 O15118 1/20 0.53
CHRNB2 P17787 1/20 0.53
CHRNA4 P43681 1/20 0.53
LMNA P02545 1/20 0.53
ALOX5 P09917 1/20 0.52
PKM P14618 1/20 0.52

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
SCHEMBL3391506 0.87 LMNA (0.61) KMT2ACES2CES1TP53POLB
SCHEMBL11775003 0.87 CES2 (0.57) KMT2ACES2CES1TP53POLB
SCHEMBL2825537 0.86 ALDH1A1 (0.62) KMT2ACES2CES1TP53POLB
SCHEMBL26343300 0.85 TP53 (0.58) KMT2ACES2CES1TP53POLB
SCHEMBL27142929 0.84 CES2 (0.62) KMT2ACES2CES1TP53POLB
SCHEMBL3389458 0.84 KMT2A (0.57) KMT2ACES2CES1TP53POLB
SCHEMBL3646790 0.84 TP53 (0.56) KMT2ACES2CES1TP53POLB
SCHEMBL10989386 0.84 KMT2A (0.56) KMT2ACES2CES1TP53POLB
SCHEMBL3388760 0.83 NPC1 (0.62) KMT2ACES2CES1TP53POLB
SCHEMBL6971319 0.83 CES2 (0.60) KMT2ACES2CES1TP53POLB

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0328585-B1 METABOLICALLY ACCEPTABLE POLYISOCYANATE ADHESIVES BIORESEARCH INC (US) 1994-09-07 EP disclosed
EP-0328585-A4 METABOLICALLY ACCEPTABLE POLYISOCYANATE ADHESIVES 1991-06-05 EP disclosed
EP-0328585-A1 METABOLICALLY ACCEPTABLE POLYISOCYANATE ADHESIVES BIORESEARCH INC. (US) 1989-08-23 EP disclosed
US-4829099-A SURGERY, POLYISOCYANATES, POLYISOTHIOCYANATES BIORESEARCH, INC. (US) 1989-05-09 US disclosed
WO-1989000589-A1 METABOLICALLY ACCEPTABLE POLYISOCYANATE ADHESIVES BIORESEARCH, INC. (US) 1989-01-26 WO disclosed