SCHEMBL4539836

SCHEMBL4539836

O=C(NCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)C12CC3CC(CC(C3)C1)C2

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.49
MEN1 O00255 5/20 0.49
EPHX2 P34913 1/20 0.49
LMNA P02545 2/20 0.47
ALDH1A1 P00352 3/20 0.47
MAPT P10636 3/20 0.45
HTT P42858 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
KDM4E B2RXH2 1/20 0.43
THRB P10828 1/20 0.43
FKBP1A P62942 1/20 0.42
POLB P06746 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
SCHEMBL4539069 0.90 ALDH1A1 (0.48) KMT2AMEN1EPHX2LMNAALDH1A1
SCHEMBL8053633 0.86 ALDH1A1 (0.43) KMT2AMEN1LMNAALDH1A1SMN1; SMN2
SCHEMBL8048322 0.85 ALDH1A1 (0.45) KMT2AMEN1LMNAALDH1A1POLB
SCHEMBL4530583 0.85 EPHX2 (0.46) KMT2AMEN1EPHX2LMNAALDH1A1
SCHEMBL4535853 0.85 FBP1 (0.46) KMT2AMEN1LMNAALDH1A1SMN1; SMN2
SCHEMBL4543002 0.85 ALDH1A1 (0.45) KMT2AMEN1LMNAALDH1A1POLB
SCHEMBL4542247 0.85 VCAM1 (0.52) KMT2AMEN1LMNAALDH1A1MAPT
SCHEMBL4542831 0.84 ALDH1A1 (0.53) KMT2AMEN1EPHX2LMNAALDH1A1
SCHEMBL4539837 0.83 MEN1 (0.55) KMT2AMEN1EPHX2LMNAALDH1A1
SCHEMBL4539846 0.83 JAK2 (0.43) LMNAALDH1A1POLB

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