SCHEMBL5798332

SCHEMBL5798332

C=C(c1ccccc1)C(C)(C)[C@H](N[S+]([O-])C(C)(C)C)C(=O)OCC

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 3/20 0.40
MAPT P10636 3/20 0.40
ALDH1A1 P00352 2/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
CA12 O43570 2/20 0.38
CA1 P00915 2/20 0.38
CA2 P00918 2/20 0.38
CA9 Q16790 2/20 0.38
MMP8 P22894 3/20 0.36
PRSS1 P07477 2/20 0.36
CTSG P08311 2/20 0.36
CTRB1 P17538 2/20 0.36
CMA1 P23946 2/20 0.36
PIN1 Q13526 1/20 0.35
SMN1; SMN2 Q16637 4/20 0.34
RAB9A P51151 2/20 0.34
GAA P10253 1/20 0.34
PRNP P04156 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34

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
SCHEMBL5801196 1.00 NPC1 (0.40) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL5799304 0.79 KMT2A (0.43) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL5798028 0.79 KMT2A (0.43) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL5801142 0.74 CYP26A1 (0.40) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL5800376 0.74 CYP26A1 (0.40) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL5821075 0.74 ALDH1A1 (0.38) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL16840480 0.72 AAK1 (0.41) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL16843138 0.72 AAK1 (0.44) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL13337442 0.72 AAK1 (0.44) NPC1MAPTALDH1A1MEN1KMT2A
SCHEMBL5800166 0.72 TSHR (0.44) NPC1MAPTALDH1A1MEN1KMT2A

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 claimed