SCHEMBL4539073

SCHEMBL4539073

O=C(NCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)[C]1CCCCCCC1.[CH2].[CH2]

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.51
ALDH1A1 P00352 5/20 0.44
MEN1 O00255 1/20 0.44
MAPT P10636 1/20 0.44
KMT2A Q03164 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
LMNA P02545 1/20 0.43
HTT P42858 1/20 0.43
RECQL P46063 1/20 0.43
FAAH O00519 1/20 0.42
POLB P06746 1/20 0.42
DDIT3 P35638 1/20 0.41

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
SCHEMBL4539837 0.89 MEN1 (0.55) EPHX2ALDH1A1MEN1MAPTKMT2A
SCHEMBL4541337 0.86 CYP3A4 (0.55) EPHX2ALDH1A1MEN1MAPTKMT2A
SCHEMBL4532819 0.86 ALDH1A1 (0.49) EPHX2ALDH1A1MAPTKMT2ALMNA
SCHEMBL4535273 0.86 HTT (0.51) ALDH1A1MEN1KMT2ASMN1; SMN2LMNA
SCHEMBL4531162 0.86 KMT2A (0.45) ALDH1A1MEN1KMT2ASMN1; SMN2LMNA
SCHEMBL4542832 0.86 ALDH1A1 (0.54) EPHX2ALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL4542251 0.85 NPBWR1 (0.54) ALDH1A1MEN1MAPTKMT2ASMN1; SMN2
SCHEMBL4542103 0.84 EPHX2 (0.51) EPHX2ALDH1A1MAPTSMN1; SMN2
SCHEMBL4535775 0.82 CYP3A4 (0.61) ALDH1A1MEN1MAPTKMT2ASMN1; SMN2
SCHEMBL4535423 0.82 GAA (0.52) ALDH1A1MAPTKMT2ASMN1; SMN2LMNA

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-2009070497-A1 SEH AND 11 β-HSD1 INHIBITORS AND THEIR USE SMITHKLINE BEECHAM CORPORATION (US) 2009-06-04 WO disclosed