SCHEMBL2646691

SCHEMBL2646691

O=[N+]([O-])c1cc(Br)ccc1OCS

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRSS1 P07477 4/20 0.42
NPC1 O15118 3/20 0.42
RAB9A P51151 3/20 0.42
RECQL P46063 1/20 0.42
S100A4 P26447 1/20 0.42
TRPV1 Q8NER1 1/20 0.42
MAPK1 P28482 2/20 0.41
GBA1 P04062 1/20 0.41
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
ALDH1A1 P00352 3/20 0.40
LMNA P02545 3/20 0.40
MAPT P10636 3/20 0.40
S1PR4 O95977 2/20 0.40
CCR5 P51681 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
KDM4E B2RXH2 2/20 0.38
GAA P10253 1/20 0.38
HPGD P15428 1/20 0.38
PKM P14618 1/20 0.38

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
SCHEMBL3039038 0.83 LMNA (0.51) NPC1RAB9ARECQLMAPK1MEN1
SCHEMBL19174691 0.81 SIGMAR1 (0.40) PRSS1NPC1RAB9ARECQLS100A4
SCHEMBL12497021 0.81 ALDH1A1 (0.44) PRSS1NPC1RAB9ARECQLS100A4
SCHEMBL15854534 0.81 PRSS1 (0.50) PRSS1NPC1RAB9ARECQLMAPK1
SCHEMBL28043350 0.81 NPC1 (0.47) PRSS1NPC1RAB9ARECQLS100A4
SCHEMBL4186418 0.80 MEN1 (0.64) NPC1RAB9AMAPK1GBA1MEN1
SCHEMBL18916768 0.80 ALDH1A1 (0.41) PRSS1NPC1RAB9ARECQLS100A4
SCHEMBL1330479 0.80 XDH (0.51) MAPK1ALDH1A1LMNAMAPTS1PR4
SCHEMBL6029803 0.80 MAPT (0.55) PRSS1NPC1RAB9AMAPK1MEN1
SCHEMBL5644726 0.80 ALDH1A1 (0.50) PRSS1NPC1RAB9ARECQLS100A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1242397-B1 TRANS OLEFINIC GLUCOKINASE ACTIVATORS HOFFMANN LA ROCHE (CH) 2005-09-28 EP disclosed
EP-1242397-A1 TRANS OLEFINIC GLUCOKINASE ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2002-09-25 EP disclosed
US-6353111-B1 WHICH INCREASE INSULIN SECRETION IN THE TREATMENT OF TYPE II DIABETES; 2,3-DI-SUBSTITUTED TRANS OLEFINIC N-HETEROAROMATIC OR URIDO PROPIONAMIDES: THE SUBSTITUTION AT THE 2-POSITION BEING A SUBSTITUTED PHENYL GROUP AND AT THE 3-POSITION A HOFFMANN-LA ROCHE INC. 2002-03-05 US disclosed
WO-2001044216-A1 TRANS OLEFINIC GLUCOKINASE ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2001-06-21 WO disclosed