SCHEMBL8552822

SCHEMBL8552822

CCOC(=O)Oc1c(-c2ccc3c(c2)CCO3)c2cc(OC)c(OC)cc2n1Cc1ccc2nsnc2c1

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
EDNRB P24530 10/20 0.58
EDNRA P25101 8/20 0.58
CLK1 P49759 2/20 0.40
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
HCRTR1 O43613 1/20 0.37
HCRTR2 O43614 1/20 0.37
ERN1 O75460 1/20 0.37
GSK3B P49841 2/20 0.35
KDM4E B2RXH2 1/20 0.35
KMT2A Q03164 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35
LMNA P02545 1/20 0.34
SMN1; SMN2 Q16637 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
SCHEMBL8550537 0.95 EDNRB (0.53) EDNRBEDNRACLK1NPC1RAB9A
SCHEMBL8547839 0.94 EDNRB (0.52) EDNRBEDNRACLK1NPC1RAB9A
SCHEMBL8547910 0.94 EDNRB (0.52) EDNRBEDNRACLK1NPC1RAB9A
SCHEMBL8548806 0.94 EDNRB (0.53) EDNRBEDNRACLK1NPC1RAB9A
SCHEMBL8594151 0.91 EDNRB (0.63) EDNRBEDNRAHCRTR1HCRTR2ERN1
SCHEMBL8549564 0.89 EDNRB (0.53) EDNRBEDNRACLK1NPC1RAB9A
SCHEMBL8548007 0.87 EDNRB (0.58) EDNRBEDNRAHCRTR1HCRTR2ERN1
SCHEMBL8550307 0.87 EDNRB (0.60) EDNRBEDNRACLK1NPC1RAB9A
SCHEMBL8550472 0.86 EDNRB (0.56) EDNRBEDNRAHCRTR1HCRTR2ERN1
SCHEMBL8550833 0.86 EDNRB (0.56) EDNRBEDNRAHCRTR1HCRTR2ERN1

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