SCHEMBL5801142

SCHEMBL5801142

C=C(C[C@H](N[S+]([O-])C(C)(C)C)C(=O)OCC)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP26A1 O43174 1/20 0.40
NPC1 O15118 3/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
ERCC5 P28715 1/20 0.37
FEN1 P39748 1/20 0.37
HAO1 Q9UJM8 1/20 0.37
RAB9A P51151 3/20 0.36
CYP1A2 P05177 1/20 0.36
L3MBTL1 Q9Y468 4/20 0.36
MAPT P10636 3/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
SCN9A Q15858 1/20 0.35
ALDH1A1 P00352 2/20 0.35
HTT P42858 1/20 0.35
PRNP P04156 1/20 0.35
HPGD P15428 1/20 0.35

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
SCHEMBL5800376 1.00 CYP26A1 (0.40) CYP26A1NPC1MEN1KMT2AERCC5
SCHEMBL5798028 0.94 KMT2A (0.43) NPC1MEN1KMT2ARAB9AL3MBTL1
SCHEMBL5799304 0.94 KMT2A (0.43) NPC1MEN1KMT2ARAB9AL3MBTL1
SCHEMBL5820016 0.90 KMT2A (0.37) NPC1MEN1KMT2ARAB9AL3MBTL1
SCHEMBL5801633 0.86 EPHX2 (0.41) NPC1MEN1KMT2ARAB9AL3MBTL1
SCHEMBL5797762 0.86 EPHX2 (0.41) NPC1MEN1KMT2ARAB9AL3MBTL1
SCHEMBL5801461 0.83 MAPT (0.37) KMT2AMAPTSMN1; SMN2ALDH1A1HTT
SCHEMBL5819711 0.83 MAPT (0.37) KMT2AMAPTSMN1; SMN2ALDH1A1HTT
SCHEMBL5799405 0.81 MAPT (0.41) NPC1MEN1KMT2ARAB9AL3MBTL1
SCHEMBL5801549 0.81 MAPT (0.41) NPC1MEN1KMT2ARAB9AL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2006030208-A1 AMINO ACID UNIVERSITY OF LEEDS (GB) 2006-03-23 WO claimed
WO-2006030208-A1 AMINO ACID UNIVERSITY OF LEEDS (GB) 2006-03-23 WO disclosed