SCHEMBL28043082

SCHEMBL28043082

Cc1nc(O[C@H]2CC[C@@H](C(C)C)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 11/20 0.39
GPR119 Q8TDV5 3/20 0.32
CTSB P07858 1/20 0.32
CTSH P09668 1/20 0.32
RAB9A P51151 2/20 0.32
S1PR4 O95977 2/20 0.32
MAPT P10636 2/20 0.32
S1PR1 P21453 2/20 0.32
MAPK1 P28482 2/20 0.32
NPSR1 Q6W5P4 2/20 0.32
GFER P55789 1/20 0.32
PAX8 Q06710 1/20 0.32
ACACB O00763 1/20 0.31
MEN1 O00255 1/20 0.31
NPC1 O15118 1/20 0.31
KMT2A Q03164 1/20 0.31
JAK2 O60674 1/20 0.31
HSP90AA1 P07900 1/20 0.31
HTT P42858 1/20 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
SCHEMBL28042893 1.00 TXNRD1 (0.39) TXNRD1GPR119CTSBCTSHRAB9A
SCHEMBL14938693 0.78 TXNRD1 (0.44) TXNRD1
SCHEMBL17372594 0.77 TXNRD1 (0.48) TXNRD1CTSBCTSHRAB9AS1PR4
SCHEMBL1032611 0.77 CHRNB2 (0.40) TXNRD1
SCHEMBL13729047 0.77 IRAK4 (0.32)
SCHEMBL13729043 0.77 IRAK4 (0.32)
SCHEMBL13729463 0.77 IRAK4 (0.32)
SCHEMBL16653921 0.74 MAPT (0.36) CTSBCTSHMAPTMAPK1MEN1
SCHEMBL16653923 0.74 MAPT (0.36) CTSBCTSHMAPTMAPK1MEN1
SCHEMBL25385200 0.74 TXNRD1 (0.42) TXNRD1RAB9AS1PR4MAPTS1PR1

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
CN-105230625-A Antifungal composition SYNGENTA PARTICIPATIONS AG 2016-01-13 CN disclosed