SCHEMBL4776972

SCHEMBL4776972

CCn1nc(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cc1C

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AURKA O14965 1/20 0.54
RPS6KB1 P23443 1/20 0.54
NPC1 O15118 3/20 0.51
RAB9A P51151 3/20 0.51
GAA P10253 1/20 0.51
HRH3 Q9Y5N1 8/20 0.49
BLM P54132 1/20 0.48
SMN1; SMN2 Q16637 2/20 0.44
MLNR O43193 1/20 0.44
L3MBTL3 Q96JM7 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
TP53 P04637 1/20 0.44
MAPT P10636 1/20 0.44
NFKB1 P19838 1/20 0.44
NFKB2 Q00653 1/20 0.44
RELA Q04206 1/20 0.44
HRH1 P35367 1/20 0.44
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
AXL P30530 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
Trifluoroacetic Acid SCHEMBL4767895 0.94 AURKA (0.50) AURKARPS6KB1NPC1RAB9AGAA
SCHEMBL4770662 0.89 MEN1 (0.57) NPC1RAB9AGAAHRH3SMN1; SMN2
SCHEMBL4767869 0.87 HRH3 (0.49) NPC1RAB9AGAAHRH3SMN1; SMN2
SCHEMBL21468514 0.85 AURKA (0.62) AURKARPS6KB1NPC1RAB9AGAA
SCHEMBL4768724 0.84 BLM (0.46) NPC1RAB9AGAAHRH3BLM
Trifluoroacetic Acid SCHEMBL4770119 0.84 MEN1 (0.52) AURKARPS6KB1NPC1RAB9AGAA
SCHEMBL4777120 0.83 NPY5R (0.54) NPC1RAB9AHRH3SMN1; SMN2TP53
SCHEMBL4774558 0.80 NPC1 (0.59) NPC1RAB9AGAAHRH3SMN1; SMN2
SCHEMBL4772665 0.80 HRH3 (0.52) NPC1RAB9AGAAHRH3BLM
SCHEMBL4770392 0.80 HRH3 (0.59) NPC1RAB9AHRH3SMN1; SMN2L3MBTL1

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
EP-1713778-B1 BENZAZEPINE DERIVATIVES AS HISTAMINE H3 ANTAGONISTS GLAXO GROUP LTD (GB) 2008-01-16 EP claimed