SCHEMBL7927423

SCHEMBL7927423

NCCC(OCc1ccccc1[N+](=O)[O-])OCc1ccccc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.48
HTT P42858 1/20 0.48
TSHR P16473 1/20 0.47
HPGD P15428 1/20 0.44
MAOB P27338 1/20 0.44
MGAM O43451 2/20 0.40
KAT2B Q92831 2/20 0.40
POLB P06746 1/20 0.40
CYP2C19 P33261 1/20 0.40
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
RECQL P46063 1/20 0.39
KMT2A Q03164 2/20 0.39
CA12 O43570 1/20 0.39
CA9 Q16790 1/20 0.39
ALDH3A1 P30838 1/20 0.39
MEN1 O00255 1/20 0.39

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
SCHEMBL7521045 0.85 ALDH1A1 (0.48) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL11505765 0.80 ALDH1A1 (0.56) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL7117062 0.78 ALDH1A1 (0.50) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL1818771 0.78 ALDH1A1 (0.53) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL16520164 0.76 ALDH1A1 (0.51) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL28385453 0.76 ALDH1A1 (0.55) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL1520430 0.75 ALDH1A1 (0.58) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL77922 0.75 ALDH1A1 (0.62) ALDH1A1HTTTSHRHPGDMAOB
SCHEMBL1811434 0.75 ALDH1A1 (0.62) ALDH1A1HTTTSHRHPGDKAT2B
SCHEMBL30408060 0.75 ALDH1A1 (0.62) ALDH1A1HTTTSHRHPGDKAT2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6232463-B1 CROSSLINKING OLIGONUCLEOTIDES CONTAINING PURINE ANALOGS HAVING REACTIVE SITES ON THE NUCLEOBASE AND ON A SUGAR MOIETY; ANTISENSE AGENTS ISIS PHARMACEUTICALS, INC. 2001-05-15 US disclosed
US-5811534-A PURINE-BASED COMPOUNDS FOR INCLUSION INTO OLIGONUCLEOTIDES ISIS PHARMACEUTICALS, INC. (US) 1998-09-22 US disclosed
US-5681941-A GENETIC ENGINEERING; CROSSLINKING OLIGONUCLEOTIDES ISIS PHARMACEUTICALS, INC. (US) 1997-10-28 US disclosed