SCHEMBL12366109

SCHEMBL12366109

[C-]#[N+]CC(=O)NCCCc1ccccc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 1/20 0.68
HPGD P15428 2/20 0.66
GAA P10253 1/20 0.66
KDM4E B2RXH2 1/20 0.58
EPHX1 P07099 1/20 0.58
TRPV1 Q8NER1 1/20 0.58
NPC1 O15118 1/20 0.57
RAB9A P51151 1/20 0.57
EPHX2 P34913 1/20 0.55
LMNA P02545 1/20 0.55
TSHR P16473 1/20 0.55
KMT2A Q03164 2/20 0.54
CYP2D6 P10635 1/20 0.54
CYP2C9 P11712 1/20 0.54
CYP2C19 P33261 1/20 0.54
POLB P06746 1/20 0.54
ALDH1A1 P00352 1/20 0.54
CNR1 P21554 1/20 0.53
TAAR1 Q96RJ0 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.52

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
SCHEMBL12366104 0.90 HDAC3 (0.55) L3MBTL1HPGDGAAEPHX1NPC1
SCHEMBL13209218 0.80 GAA (1.00) L3MBTL1HPGDGAAKDM4EEPHX1
SCHEMBL11976711 0.80 L3MBTL1 (0.77) L3MBTL1HPGDGAAKDM4EEPHX1
SCHEMBL7201053 0.80 L3MBTL1 (0.89) L3MBTL1HPGDGAATRPV1NPC1
SCHEMBL11591975 0.80 GAA (0.59) L3MBTL1HPGDGAARAB9AEPHX2
SCHEMBL1041910 0.78 L3MBTL1 (0.74) L3MBTL1HPGDGAAKDM4EEPHX1
SCHEMBL10632311 0.78 L3MBTL1 (0.74) L3MBTL1HPGDGAAKDM4EEPHX1
SCHEMBL7598872 0.78 L3MBTL1 (0.74) L3MBTL1HPGDGAATRPV1NPC1
SCHEMBL15093821 0.77 EPHX2 (0.86) L3MBTL1HPGDGAAKDM4EEPHX1
SCHEMBL164622 0.77 L3MBTL1 (0.72) L3MBTL1HPGDGAAKDM4EEPHX1

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-7998986-B2 Heterocyclic compounds, in particular N-substituted pyridones for modulating the activity of nuclear receptors EXELIXIS PATENT COMPANY LLC (US) 2011-08-16 US disclosed