SCHEMBL5797971

SCHEMBL5797971

C=C(C[C@@H](N[S+]([O-])C(C)(C)C)C(=O)OCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 1/20 0.35
NOTUM Q6P988 1/20 0.34
ALDH1A1 P00352 4/20 0.33
GAA P10253 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
EPHX2 P34913 1/20 0.33
PPARG P37231 1/20 0.33
CES2 O00748 1/20 0.33
XPO1 O14980 2/20 0.32
TACR1 P25103 4/20 0.32
MAPT P10636 3/20 0.32
ALOX12 P18054 1/20 0.31
ATM Q13315 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NFKB1 P19838 2/20 0.31
ATF1 P18846 1/20 0.31
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
POLB P06746 2/20 0.31
NPSR1 Q6W5P4 2/20 0.31

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
SCHEMBL5797287 1.00 GPR35 (0.35) GPR35NOTUMALDH1A1GAAL3MBTL1
SCHEMBL5801633 0.89 EPHX2 (0.41) ALDH1A1GAAL3MBTL1EPHX2PPARG
SCHEMBL5797762 0.89 EPHX2 (0.41) ALDH1A1GAAL3MBTL1EPHX2PPARG
SCHEMBL5820016 0.82 KMT2A (0.37) ALDH1A1GAAL3MBTL1MAPTMEN1
SCHEMBL5797834 0.82 KMT2A (0.37) ALDH1A1GAAL3MBTL1MAPTMEN1
SCHEMBL5798028 0.82 KMT2A (0.43) ALDH1A1GAAL3MBTL1MAPTSMN1; SMN2
SCHEMBL5819711 0.80 MAPT (0.37) ALDH1A1MAPTSMN1; SMN2KMT2ANPSR1
SCHEMBL5801461 0.80 MAPT (0.37) ALDH1A1MAPTSMN1; SMN2KMT2ANPSR1
SCHEMBL5800376 0.79 CYP26A1 (0.40) ALDH1A1L3MBTL1MAPTSMN1; SMN2MEN1
SCHEMBL5801142 0.79 CYP26A1 (0.40) ALDH1A1L3MBTL1MAPTSMN1; SMN2MEN1

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