SCHEMBL9770540

SCHEMBL9770540

O=[N+]([O-])c1ccc(OCC(O)CSc2ccc(O)cc2)cc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 3/20 0.54
PPARD Q03181 1/20 0.38
ALDH1A1 P00352 3/20 0.36
GAA P10253 2/20 0.36
MAPT P10636 2/20 0.36
LMNA P02545 1/20 0.36
PTGS1 P23219 1/20 0.36
SLC6A2 P23975 1/20 0.36
GSTP1 P09211 1/20 0.35
GSTM2 P28161 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
HTT P42858 1/20 0.34
KMT2A Q03164 1/20 0.34
HSD17B10 Q99714 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
ALDH2 P05091 1/20 0.34
MAOA P21397 1/20 0.34
MAOB P27338 1/20 0.34

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
SCHEMBL9770481 0.84 BACE1 (0.60) BACE1ALDH1A1GAAMAPTLMNA
SCHEMBL9770475 0.82 BACE1 (0.53) BACE1ALDH1A1MAPTLMNAKMT2A
SCHEMBL9770570 0.80 BACE1 (0.76) BACE1PPARDMAPTLMNAPTGS1
SCHEMBL9770444 0.79 BACE1 (0.64) BACE1PPARDPTGS1SLC6A2KMT2A
SCHEMBL9770505 0.79 BACE1 (0.44) BACE1ALDH1A1MAPTLMNAL3MBTL1
SCHEMBL9269272 0.78 TSHR (0.48) ALDH1A1GAAMAPTLMNAL3MBTL1
SCHEMBL9770439 0.76 BACE1 (0.60) BACE1PPARDPTGS1SLC6A2HTT
SCHEMBL9770377 0.76 BACE1 (0.67) BACE1RAB9A
SCHEMBL9770406 0.76 BACE1 (0.60) BACE1PPARDMAPTLMNAPTGS1
SCHEMBL9770396 0.76 BACE1 (0.59) BACE1PPARDMAPTPTGS1SLC6A2

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
US-5071822-A Electron donating colorless dye, electron accepting derivative of 1-(4-hydroxyphenylthio)-3-oxy-2-propanol; heat sensitive, image stability KAO CORPORATION (JP) 1991-12-10 US disclosed
EP-0338587-A2 Recording material KAO CORPORATION (JP) 1989-10-25 EP disclosed