SCHEMBL6378334

SCHEMBL6378334

CC(=O)Nc1cc(C#Cc2ccccc2)c([N+](=O)[O-])cc1Br

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.49
PKM P14618 2/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
MAPT P10636 3/20 0.41
NPSR1 Q6W5P4 3/20 0.41
PDE7A Q13946 1/20 0.41
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA9 Q16790 1/20 0.39
CYP19A1 P11511 1/20 0.38
RXFP1 Q9HBX9 1/20 0.38
KMT2A Q03164 3/20 0.38
MEN1 O00255 2/20 0.38
GAA P10253 1/20 0.38
RAB9A P51151 1/20 0.37
LMNA P02545 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
GALR2 O43603 1/20 0.37
MITF O75030 1/20 0.37
ALDH1A1 P00352 1/20 0.37

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
SCHEMBL6509522 0.81 HTT (0.43) HTTPKML3MBTL1MAPTNPSR1
SCHEMBL14366637 0.80 HTT (0.47) HTTPKML3MBTL1MAPTNPSR1
SCHEMBL5072230 0.78 ALDH1A1 (0.46) HTTPKML3MBTL1MAPTNPSR1
SCHEMBL5069542 0.76 MAPT (0.54) HTTPKML3MBTL1MAPTNPSR1
SCHEMBL6421514 0.76 CASP3 (0.48) HTTMAPTNPSR1CA1CA2
SCHEMBL28923654 0.75 HSD17B10 (0.46) HTTL3MBTL1MAPTNPSR1KMT2A
SCHEMBL11638099 0.74 POLB (0.48) HTTPKML3MBTL1MAPTNPSR1
SCHEMBL23579968 0.72 MAPT (0.47) HTTPKML3MBTL1MAPTNPSR1
SCHEMBL14366623 0.72 MAPT (0.40) HTTMAPTNPSR1KMT2AMEN1
SCHEMBL2231380 0.72 ALDH1A1 (0.63) HTTL3MBTL1MAPTNPSR1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1542869-A2 MOLECULAR SCALE ELECTRONIC DEVICES Yale University (US) 2005-06-22 EP disclosed
EP-1542869-A4 MOLECULAR SCALE ELECTRONIC DEVICES UNIV YALE (US) 2005-06-22 EP disclosed
US-20050101063-A1 Three-terminal field-controlled molecular devices TOUR JAMES M (US) 2005-05-12 US disclosed
US-6756605-B1 Molecular scale electronic devices YALE UNIVERSITY 2004-06-29 US disclosed
WO-2001027972-A9 MOLECULAR SCALE ELECTRONIC DEVICES UNIV YALE (US) 2002-11-14 WO disclosed
WO-2002035580-A2 THREE-TERMINAL FIELD-CONTROLLED MOLECULAR DEVICES MOLECULAR ELECTRONICS CORPORATION (US) 2002-05-02 WO disclosed
WO-2001027972-A2 MOLECULAR SCALE ELECTRONIC DEVICES YALE UNIVERSITY (US) 2001-04-19 WO disclosed