SCHEMBL8558652

SCHEMBL8558652

O=[N+]([O-])c1ccccc1NCC12CC3CC(CC(C3)C1)C2

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.53
KAT2B Q92831 2/20 0.48
MAPT P10636 4/20 0.46
L3MBTL1 Q9Y468 3/20 0.46
MAPK1 P28482 2/20 0.46
EPHX2 P34913 1/20 0.45
NPC1 O15118 1/20 0.45
RAB9A P51151 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
P2RX7 Q99572 3/20 0.43
ALDH1A1 P00352 3/20 0.43
LMNA P02545 1/20 0.43
KDM5A P29375 1/20 0.43
KDM5B Q9UGL1 1/20 0.43
HTT P42858 1/20 0.43
IDO1 P14902 1/20 0.43
CASP7 P55210 1/20 0.43
TDP1 Q9NUW8 1/20 0.43

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
SCHEMBL13517925 0.84 SIGMAR1 (0.45) SIGMAR1KAT2BMAPTL3MBTL1MAPK1
SCHEMBL2388189 0.78 MAPT (0.55) MAPTL3MBTL1MAPK1SMN1; SMN2KMT2A
SCHEMBL8866289 0.78 SIGMAR1 (0.56) SIGMAR1KAT2BMAPTL3MBTL1MAPK1
SCHEMBL7568704 0.76 P2RX7 (0.64) P2RX7ALDH1A1LMNA
SCHEMBL11447079 0.75 ALDH1A1 (0.49) SIGMAR1L3MBTL1SMN1; SMN2MEN1KMT2A
SCHEMBL8558586 0.74 P2RX7 (0.47) EPHX2MEN1KMT2AP2RX7KDM5A
SCHEMBL8866420 0.74 EPHX2 (0.47) EPHX2MEN1KMT2AP2RX7KDM5A
SCHEMBL8563855 0.73 SIGMAR1 (0.62) SIGMAR1MAPTMAPK1SMN1; SMN2MEN1
SCHEMBL9781715 0.72 KAT2B (0.64) KAT2BMAPTL3MBTL1MAPK1NPC1
SCHEMBL6198859 0.72 KAT2B (0.80) KAT2BMAPTL3MBTL1MAPK1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0710230-B1 1,5-BENZODIAZEPINE DERIVATIVES USEFUL AS CCK OR GASTRIN ANTAGONISTS GLAXO WELLCOME SPA (IT) 1998-09-16 EP disclosed
US-5716953-A MODIFIERS OF GASTRIN AND CHOLECYSTOKININS GLAXO WELLCOME S.P.A. (IT) 1998-02-10 US disclosed