SCHEMBL16664920

SCHEMBL16664920

CNCCNc1ccc(-c2cc(NCC(C)C)ncn2)cn1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 3/20 0.50
HCAR3 P49019 1/20 0.44
HCAR2 Q8TDS4 1/20 0.44
FAAH O00519 11/20 0.44
KDM4E B2RXH2 1/20 0.44
POLB P06746 1/20 0.44
MAPT P10636 1/20 0.44
MAPK1 P28482 1/20 0.44
TLR9 Q9NR96 2/20 0.42
TLR8 Q9NR97 2/20 0.42
TLR7 Q9NYK1 2/20 0.42
PDE10A Q9Y233 1/20 0.41
PIK3CA P42336 1/20 0.41

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
SCHEMBL15356561 0.87 HRH4 (0.47) HRH4HCAR3HCAR2FAAHKDM4E
SCHEMBL15343309 0.86 HCAR3 (0.47) HRH4HCAR3HCAR2FAAHKDM4E
SCHEMBL15473138 0.86 KDM4E (0.49) HRH4HCAR3HCAR2FAAHKDM4E
SCHEMBL17634509 0.82 CYP1A2 (0.46) HRH4FAAHKDM4EMAPK1
SCHEMBL15343196 0.82 CYP1A2 (0.46) HRH4FAAHKDM4EMAPK1
SCHEMBL19355338 0.81 CYP1A2 (0.50) FAAHKDM4EMAPK1
SCHEMBL15343250 0.81 CYP1A2 (0.50) HRH4FAAHKDM4EMAPTPIK3CA
SCHEMBL15473117 0.81 HRH4 (0.41) HRH4FAAHKDM4EPOLBMAPT
SCHEMBL16660261 0.80 PIK3CA (0.46) HRH4HCAR3HCAR2FAAHPDE10A
SCHEMBL17634573 0.79 PRKDC (0.45) HRH4FAAHKDM4EPOLBMAPT

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
WO-2015058031-A1 DNA-PK INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-23 WO disclosed