SCHEMBL9420451

SCHEMBL9420451

CC(COC(=O)c1ccc([N+](=O)[O-])cc1)OCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 3/20 0.58
ADRB1 P08588 3/20 0.58
ADRB3 P13945 3/20 0.58
MEN1 O00255 5/20 0.51
KMT2A Q03164 5/20 0.51
L3MBTL1 Q9Y468 2/20 0.48
ATM Q13315 1/20 0.48
ALDH1A1 P00352 4/20 0.46
MAPT P10636 4/20 0.46
KDM4E B2RXH2 1/20 0.46
ALOX5 P09917 1/20 0.45
POLB P06746 1/20 0.44
KCNJ1 P48048 1/20 0.44
KCNH2 Q12809 1/20 0.44
MAPK1 P28482 1/20 0.43
LMNA P02545 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
THRB P10828 1/20 0.42

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
SCHEMBL9420493 1.00 ADRB2 (0.58) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL11615833 0.95 ADRB2 (0.64) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL3185659 0.90 ADRB2 (0.49) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL10439554 0.84 ADRB2 (0.68) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL7023482 0.82 ADRB2 (0.68) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL11863154 0.81 L3MBTL1 (0.56) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL5015380 0.81 ADRB2 (0.55) ADRB2ADRB1ADRB3ALDH1A1MAPT
SCHEMBL15512326 0.80 ALDH1A1 (0.56) ADRB2ADRB1ADRB3KMT2AALDH1A1
SCHEMBL6062795 0.80 ALDH1A1 (0.56) ADRB2ADRB1ADRB3KMT2AALDH1A1
SCHEMBL15512256 0.80 ALDH1A1 (0.56) ADRB2ADRB1ADRB3KMT2AALDH1A1

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