SCHEMBL4553218

SCHEMBL4553218

O=[N+]([O-])c1cc(NCCO)c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(NCCO)ccc1NCCO

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.54
TDP1 Q9NUW8 4/20 0.54
TSHR P16473 2/20 0.54
PKM P14618 1/20 0.52
KMT2A Q03164 5/20 0.47
MAPT P10636 8/20 0.44
MEN1 O00255 3/20 0.43
MAPK1 P28482 3/20 0.43
HTT P42858 2/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
KDM4E B2RXH2 2/20 0.43
RAB9A P51151 2/20 0.43
TTR P02766 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
ALOX12 P18054 1/20 0.42
RECQL P46063 1/20 0.42
PMP22 Q01453 1/20 0.42

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
SCHEMBL23456361 0.89 PKM (0.53) ALDH1A1TDP1TSHRPKMKMT2A
SCHEMBL23789 0.88 ALDH1A1 (0.53) ALDH1A1TDP1TSHRPKMKMT2A
SCHEMBL29392416 0.87 ALDH1A1 (0.68) ALDH1A1TDP1TSHRPKMKMT2A
SCHEMBL127370 0.87 ALDH1A1 (0.68) ALDH1A1TDP1TSHRPKMKMT2A
SCHEMBL7031913 0.82 ALDH1A1 (0.61) ALDH1A1TDP1TSHRPKMMAPT
SCHEMBL8645124 0.82 ALDH1A1 (0.61) ALDH1A1TDP1TSHRPKMMAPT
SCHEMBL563763 0.81 PKM (0.67) ALDH1A1TDP1TSHRPKMKMT2A
SCHEMBL7095920 0.81 ALDH1A1 (0.60) ALDH1A1TDP1TSHRPKMKMT2A
SCHEMBL10601066 0.80 ALDH1A1 (0.51) ALDH1A1TDP1PKMKMT2AMAPT
SCHEMBL9748805 0.79 ALDH1A1 (0.58) ALDH1A1TDP1TSHRPKMKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009149879-A1 COSMETIC OR PHARMACEUTICAL COMPOSITIONS COMPRISING MODIFIED POLYSILOXANES WITH AT LEAST ONE CARBAMATE GROUP CLARIANT INTERNATIONAL LTD (CH) 2009-12-17 WO disclosed