SCHEMBL8547616

SCHEMBL8547616

CCCCNc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1

nearest known ligand 0.73

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
EDNRB P24530 11/20 0.73
EDNRA P25101 8/20 0.57
SERPINE1 P05121 5/20 0.45
MEN1 O00255 1/20 0.41
NPC1 O15118 1/20 0.41
GAA P10253 1/20 0.41
MAPT P10636 1/20 0.41
RAB9A P51151 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
TP53 P04637 1/20 0.41
POLB P06746 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
SCHEMBL8551689 0.92 EDNRB (0.61) EDNRBEDNRASERPINE1
SCHEMBL8548103 0.91 EDNRB (0.60) EDNRBEDNRASERPINE1
SCHEMBL8548078 0.91 EDNRB (0.60) EDNRBEDNRASERPINE1MAPTTP53
SCHEMBL8547617 0.89 EDNRB (0.58) EDNRBEDNRAMEN1NPC1GAA
SCHEMBL8551723 0.89 EDNRB (0.58) EDNRBEDNRASERPINE1
SCHEMBL8550228 0.88 EDNRB (0.85) EDNRBEDNRASERPINE1
SCHEMBL8551479 0.87 EDNRB (0.72) EDNRBEDNRASERPINE1MEN1NPC1
SCHEMBL8552318 0.87 EDNRB (0.55) EDNRBEDNRASERPINE1TP53POLB
SCHEMBL6314805 0.85 EDNRB (1.00) EDNRBEDNRA
SCHEMBL6322213 0.84 EDNRB (0.87) EDNRBEDNRAMEN1MAPTKMT2A

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-0863898-A1 ENDOTHELIN RECEPTOR ANTAGONISTS MERCK PATENT GmbH (DE) 1998-09-16 EP disclosed
WO-1997019077-A1 ENDOTHELIN RECEPTOR ANTAGONISTS MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 1997-05-29 WO disclosed