SCHEMBL22955243

SCHEMBL22955243

COc1cc(OCC(C)(C)COCCC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.39
GAA P10253 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
MAPT P10636 4/20 0.39
NPC1 O15118 3/20 0.37
RAB9A P51151 3/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
KMT2A Q03164 3/20 0.37
MEN1 O00255 2/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C19 P33261 1/20 0.36
POLB P06746 1/20 0.36
HPGD P15428 2/20 0.36
HTT P42858 1/20 0.36
LMNA P02545 2/20 0.35
MAPK1 P28482 1/20 0.35
NPSR1 Q6W5P4 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
SCHEMBL22954763 0.84 PLA2G4B (0.42) ALDH1A1GAAL3MBTL1MAPTNPC1
SCHEMBL22955144 0.84 ALDH1A1 (0.40) ALDH1A1CYP3A4
SCHEMBL22954565 0.80 HPGD (0.37) ALDH1A1GAAMAPTNPC1RAB9A
SCHEMBL22954851 0.78 ALDH1A1 (0.44) ALDH1A1GAAL3MBTL1MAPTNPC1
SCHEMBL25819476 0.77 MAPT (0.44) ALDH1A1GAAL3MBTL1MAPTNPC1
SCHEMBL25819478 0.73 KMT2A (0.43) ALDH1A1GAAL3MBTL1MAPTNPC1
SCHEMBL221788 0.73 MTNR1A (0.53) ALDH1A1GAAMAPTNPC1RAB9A
SCHEMBL3313592 0.72 PTGS2 (0.53) ALDH1A1GAAL3MBTL1MAPTNPC1
SCHEMBL657693 0.72 CHEK1 (0.53) ALDH1A1GAAL3MBTL1MAPTNPC1
SCHEMBL22955191 0.71 PDE4A (0.40) ALDH1A1MAPTSMN1; SMN2KMT2AMEN1

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-2021018118-A1 COMPOUNDS AND METHODS FOR THE TARGETED DEGRADATION OF INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 1 PROTEINS JANSSEN PHARMACEUTICA NV (BE) 2021-02-04 WO disclosed