SCHEMBL8549513

SCHEMBL8549513

CCCCN(C(C)=O)c1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1

nearest known ligand 0.57

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
EDNRB P24530 12/20 0.57
EDNRA P25101 8/20 0.49
POLB P06746 2/20 0.35
TP53 P04637 1/20 0.35
AGTR1 P30556 1/20 0.35
AGTR2 P50052 1/20 0.35
KDM4E B2RXH2 1/20 0.34
HSD17B10 Q99714 1/20 0.34
MAPT P10636 1/20 0.34

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
SCHEMBL8551372 0.94 EDNRB (0.57) EDNRBEDNRAPOLBTP53KDM4E
SCHEMBL8550814 0.91 EDNRB (0.53) EDNRBEDNRAAGTR1AGTR2
SCHEMBL8549515 0.90 EDNRB (0.47) EDNRBEDNRAPOLBTP53AGTR1
SCHEMBL8551303 0.88 EDNRB (0.59) EDNRBEDNRAAGTR1AGTR2
SCHEMBL8551081 0.88 EDNRB (0.55) EDNRBEDNRAPOLBTP53KDM4E
SCHEMBL8551757 0.87 EDNRB (0.44) EDNRBEDNRAPOLBAGTR2KDM4E
SCHEMBL8624241 0.85 EDNRB (0.52) EDNRBEDNRAAGTR1AGTR2
SCHEMBL8551966 0.84 EDNRB (0.69) EDNRBEDNRA
SCHEMBL8551374 0.84 EDNRB (0.47) EDNRBEDNRAPOLBTP53MAPT
SCHEMBL8548078 0.84 EDNRB (0.60) EDNRBEDNRAPOLBTP53MAPT

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