SCHEMBL19519682

SCHEMBL19519682

CCOC(=O)CC(C)Oc1cccc2c1B(O)OC2C[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.33
KDM4E B2RXH2 3/20 0.33
RAB9A P51151 2/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
ALDH1A1 P00352 3/20 0.33
HPGD P15428 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
LMNA P02545 2/20 0.32
NPC1 O15118 1/20 0.32
S1PR4 O95977 1/20 0.32
ITGA4 P13612 1/20 0.32
S1PR1 P21453 1/20 0.32
MAPK1 P28482 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
TLR9 Q9NR96 1/20 0.32

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
SCHEMBL19519685 0.88
SCHEMBL13035431 0.84 NPSR1 (0.45) MAPTKDM4ERAB9AMEN1KMT2A
SCHEMBL19519797 0.83 MCHR1 (0.34)
SCHEMBL15077418 0.82 CYP19A1 (0.32)
SCHEMBL19777727 0.82 MAPT (0.34) MAPTKDM4ERAB9AMEN1KMT2A
SCHEMBL3446403 0.82 F2RL3 (0.39) MAPTKDM4ERAB9AMEN1KMT2A
SCHEMBL460571 0.80 LARS1 (0.44) MAPTMEN1KMT2AALDH1A1L3MBTL1
SCHEMBL19519476 0.78 HTT (0.32)
SCHEMBL3446061 0.78 LARS1 (0.41) MAPTKDM4ERAB9AMEN1KMT2A
SCHEMBL15077375 0.76 HTR2C (0.35)

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-9796735-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2017-10-24 US disclosed