SCHEMBL9877839

SCHEMBL9877839

O=[N+]([O-])c1cc(S(=O)(=O)CCO)ccc1SCCO

nearest known ligand 0.73

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CA2 P00918 4/20 0.73
ALDH1A1 P00352 8/20 0.64
MAPT P10636 5/20 0.46
L3MBTL1 Q9Y468 1/20 0.42
RAB9A P51151 1/20 0.41
HTT P42858 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
APEX1 P27695 1/20 0.41
KMT2A Q03164 1/20 0.41
GAA P10253 2/20 0.40
GSTP1 P09211 1/20 0.40
GSTM2 P28161 1/20 0.40
TDP1 Q9NUW8 2/20 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
SCHEMBL10528943 0.84 CA2 (1.00) CA2ALDH1A1MAPTKMT2AGAA
SCHEMBL9574410 0.78 CA2 (0.49) CA2ALDH1A1MAPTKMT2AGSTP1
SCHEMBL10669752 0.78 CA2 (0.63) CA2ALDH1A1MAPTL3MBTL1SMN1; SMN2
SCHEMBL832001 0.78 ALDH1A1 (0.71) CA2ALDH1A1MAPTL3MBTL1HTT
SCHEMBL9877837 0.77 CA2 (0.50) CA2ALDH1A1MAPTRAB9AHTT
SCHEMBL10529622 0.77 CA2 (1.00) CA2ALDH1A1SMN1; SMN2GSTP1GSTM2
SCHEMBL9404105 0.77 VCAM1 (0.63) ALDH1A1
SCHEMBL12291532 0.77 CA2 (0.63) CA2ALDH1A1MAPTL3MBTL1RAB9A
SCHEMBL8285548 0.77 CA2 (0.63) CA2ALDH1A1MAPTL3MBTL1RAB9A
SCHEMBL11876450 0.77 CA2 (0.68) CA2ALDH1A1MAPTL3MBTL1RAB9A

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
US-4992589-A Substituted phenyl hydroxyethyl sulfones, and process for their preparation HOECHST AKTIENGESELLSCHAFT (DE) 1991-02-12 US disclosed