SCHEMBL7720138

SCHEMBL7720138

CN(C(=O)N(CC1CCCCC1)CC1CCC(CNc2[nH]ccc2[N+](=O)[O-])CC1)c1ccccc1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 1/20 0.36
KMT2A Q03164 2/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
PRKCQ Q04759 1/20 0.35
MAPT P10636 2/20 0.35
MAPK1 P28482 1/20 0.35
ALDH1A1 P00352 3/20 0.34
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.34
VCP P55072 3/20 0.34
POLB P06746 1/20 0.34
HDAC1 Q13547 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
HTT P42858 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
KDM1A O60341 1/20 0.33
RCOR1 Q9UKL0 1/20 0.33
MAOA P21397 1/20 0.33

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
SCHEMBL7721348 0.75 PKM (0.39) PKMKMT2AHDAC1HDAC6KDM1A
SCHEMBL7720991 0.75 PKM (0.37) PKMKMT2AMAPTALDH1A1MEN1
SCHEMBL7720162 0.74 ALDH1A1 (0.40) PKMKMT2AMAPTALDH1A1POLB
SCHEMBL7720159 0.74 ALDH1A1 (0.40) PKMKMT2AMAPTALDH1A1POLB
SCHEMBL7721339 0.73 PKM (0.39) PKMKMT2AMEN1HDAC1HDAC6
SCHEMBL5316917 0.73 PKM (0.46) PKMKMT2AALDH1A1KDM4EMEN1
SCHEMBL5316920 0.73 PKM (0.46) PKMKMT2AALDH1A1KDM4EMEN1
SCHEMBL3972652 0.66 MAPT (0.51) KMT2AMAPTMAPK1ALDH1A1MEN1
SCHEMBL3972651 0.66 MAPT (0.51) KMT2AMAPTMAPK1ALDH1A1MEN1
SCHEMBL23997424 0.63 ALDH1A1 (0.51) PKMKMT2AMAPTMAPK1ALDH1A1

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-6387949-B1 ANALGESICS ASTRAZENECA CANADA INC. (CA) 2002-05-14 US disclosed