SCHEMBL9655113

SCHEMBL9655113

CC(NCC(O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1

nearest known ligand 0.68

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.68
MEN1 O00255 4/20 0.68
RAB9A P51151 2/20 0.61
ALDH1A1 P00352 4/20 0.61
PKM P14618 1/20 0.60
MAPK1 P28482 1/20 0.60
NPSR1 Q6W5P4 1/20 0.58
NPC1 O15118 1/20 0.55
ADRB2 P07550 3/20 0.54
ADRB1 P08588 3/20 0.54
ADRB3 P13945 3/20 0.54
CYP2D6 P10635 1/20 0.54
GAA P10253 1/20 0.54
POLB P06746 1/20 0.52
MAPT P10636 1/20 0.52
TDP1 Q9NUW8 1/20 0.51
DRD4 P21917 1/20 0.50

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
SCHEMBL31257119 0.85 ADRB2 (0.68) KMT2AMEN1ALDH1A1ADRB2ADRB1
SCHEMBL4196759 0.83 KMT2A (0.53) KMT2AMEN1RAB9AALDH1A1PKM
SCHEMBL7690294 0.81 L3MBTL1 (0.58) KMT2AMEN1RAB9AALDH1A1NPSR1
SCHEMBL28727682 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1
SCHEMBL2299495 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1
SCHEMBL2292061 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1
SCHEMBL2292066 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1
SCHEMBL2292479 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1
SCHEMBL2295250 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1
SCHEMBL2292475 0.80 MEN1 (0.62) KMT2AMEN1ALDH1A1NPSR1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0518939-A1 ANTIARRHYTHMIC AGENTS BTG INTERNATIONAL LIMITED (GB) 1992-12-23 EP disclosed
WO-1991013865-A1 ANTIARRHYTHMIC AGENTS ISIS INNOVATION LIMITED (GB) 1991-09-19 WO disclosed