SCHEMBL17599744

SCHEMBL17599744

O=[N+]([O-])c1c[c]ccc1N1CCN(CCO)CC1

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.52
POLB P06746 2/20 0.52
KDM4E B2RXH2 1/20 0.50
GAA P10253 3/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
DRD2 P14416 2/20 0.42
DRD3 P35462 2/20 0.42
DRD4 P21917 1/20 0.42
MAPT P10636 5/20 0.41
HTR1A P08908 1/20 0.41
HPGD P15428 2/20 0.40
MAPK1 P28482 2/20 0.40
LMNA P02545 2/20 0.40
TP53 P04637 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
NPSR1 Q6W5P4 2/20 0.40
CYP2C19 P33261 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
SCHEMBL6197400 0.82 MAPT (0.50) ALDH1A1KDM4EMEN1KMT2AMAPT
SCHEMBL1030525 0.80 ALDH1A1 (0.54) ALDH1A1POLBGAAMEN1KMT2A
SCHEMBL17599750 0.80 MEN1 (0.51) ALDH1A1POLBGAAMEN1KMT2A
SCHEMBL27641771 0.79 GAA (0.56) ALDH1A1POLBGAAMEN1KMT2A
SCHEMBL28862177 0.76 DRD2 (0.46) ALDH1A1KDM4EMEN1KMT2ADRD2
SCHEMBL1815031 0.76 DRD2 (0.46) ALDH1A1KDM4EMEN1KMT2ADRD2
SCHEMBL6197027 0.76 MAPT (0.50) ALDH1A1POLBGAAMAPTMAPK1
SCHEMBL5544703 0.76 CTSB (0.54) ALDH1A1POLBKDM4EGAAMAPT
SCHEMBL16513522 0.75 ALDH1A1 (0.53) ALDH1A1POLBKDM4EGAAMEN1
SCHEMBL27770383 0.74 DRD2 (0.43) ALDH1A1KDM4EMEN1KMT2ADRD2

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
EP-2091527-B1 SULFIDE, SULFOXIDE AND SULFONE CHALCONE ANALOGUES, DERIVATIVES THEREOF AND THERAPEUTIC USES THEREOF UNIV TEMPLE (US) 2016-03-23 EP disclosed