SCHEMBL9762676

SCHEMBL9762676

CN(C)C(=O)Nc1ccc(CCCCOCCCCCCNCc2ccccc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.52
BCHE P06276 4/20 0.48
ACHE P22303 2/20 0.48
KMT2A Q03164 2/20 0.46
HTR5A P47898 1/20 0.46
S1PR1 P21453 4/20 0.46
S1PR3 Q99500 3/20 0.46
LTA4H P09960 1/20 0.46
S1PR2 O95136 1/20 0.46
CNR1 P21554 1/20 0.45
CNR2 P34972 1/20 0.45
S1PR5 Q9H228 1/20 0.45
SPHK1 Q9NYA1 2/20 0.45
SLC2A1 P11166 1/20 0.44

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
SCHEMBL9764540 0.84 SIGMAR1 (0.55) SIGMAR1BCHEKMT2AS1PR1S1PR3
SCHEMBL9764536 0.83 SCN8A (0.57) SIGMAR1BCHEACHEKMT2A
SCHEMBL9763358 0.83 SIGMAR1 (0.51) SIGMAR1BCHEACHEKMT2A
Oxalic Acid SCHEMBL31621151 0.82 SIGMAR1 (0.69) SIGMAR1BCHEACHEKMT2AS1PR1
SCHEMBL9762664 0.81 SIGMAR1 (0.49) SIGMAR1BCHEACHESPHK1
SCHEMBL456614 0.81 SIGMAR1 (0.80) SIGMAR1BCHECNR1CNR2
SCHEMBL9763305 0.80 BCHE (0.46) SIGMAR1BCHEACHEKMT2ASLC2A1
SCHEMBL9762627 0.80 SIGMAR1 (0.52) SIGMAR1BCHES1PR1S1PR3CNR1
SCHEMBL11346386 0.80 PTGES (0.58) KMT2AS1PR1S1PR3LTA4HS1PR5
SCHEMBL9762667 0.80 SLC2A1 (0.50) SIGMAR1BCHEACHEKMT2ASLC2A1

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-4990505-A Treating asthma, bronchitis; adrenergic stimulants GLAXO GROUP LIMITED (GB) 1991-02-05 US disclosed