SCHEMBL6163943

SCHEMBL6163943

S=C1[N]c2cc(C3CCNCC3)ccc2N1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
QDPR P09417 1/20 0.45
HTR2C P28335 8/20 0.41
SLC18A3 Q16572 1/20 0.40
SIGMAR1 Q99720 1/20 0.40
TLR9 Q9NR96 4/20 0.36
TLR8 Q9NR97 4/20 0.36
TLR7 Q9NYK1 4/20 0.36
MAPKAPK2 P49137 2/20 0.36
DDB1 Q16531 1/20 0.36
CRBN Q96SW2 1/20 0.36
HRH4 Q9H3N8 1/20 0.33
EPHX2 P34913 1/20 0.33
CHEK1 O14757 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
SCHEMBL788535 0.82 QDPR (0.45) QDPRHTR2CSLC18A3SIGMAR1TLR9
Hydrochloric Acid SCHEMBL5720133 0.71 HPGD (0.40) QDPRSLC18A3TLR9TLR8TLR7
SCHEMBL2334055 0.69 EPHX2 (0.41) QDPRMAPKAPK2EPHX2
SCHEMBL23442736 0.67 QDPR (0.45) QDPRHTR2CSLC18A3SIGMAR1TLR9
SCHEMBL6978487 0.67 ESR2 (0.44) DDB1CRBNEPHX2
SCHEMBL3827824 0.66 EPHX2 (0.38) EPHX2
SCHEMBL24067500 0.65 SLC18A3 (0.64) QDPRHTR2CSLC18A3SIGMAR1HRH4
SCHEMBL5586163 0.65 QDPR (0.50) QDPRHTR2CSLC18A3SIGMAR1MAPKAPK2
SCHEMBL3812218 0.65 EPHX2 (0.75) QDPRMAPKAPK2EPHX2
Hydrochloric Acid SCHEMBL31110442 0.64 EPHX2 (0.73) QDPRHTR2CMAPKAPK2EPHX2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1451173-A4 PIPERIDINES ICAGEN INC (US) 2005-10-26 EP disclosed
EP-1451173-A2 PIPERIDINES Icagen, Inc. (US) 2004-09-01 EP disclosed
WO-2003037890-A2 PIPERIDINES ICAGEN, INC. (US) 2003-05-08 WO disclosed