SCHEMBL8548911

SCHEMBL8548911

CCOC(=O)Oc1c(-c2ccc(OC)cc2OC)c2cc([N+](=O)[O-])ccc2n1Cc1ccc2nsnc2c1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
EDNRB P24530 4/20 0.46
MAPT P10636 2/20 0.40
EDNRA P25101 2/20 0.40
ALDH1A1 P00352 1/20 0.40
GAA P10253 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
PLA2G2A P14555 1/20 0.39
PIK3R1 P27986 2/20 0.39
PIK3CA P42336 2/20 0.39
F2 P00734 1/20 0.39
PLAU P00749 1/20 0.39
ELANE P08246 1/20 0.39
CTRB1 P17538 1/20 0.39
LMNA P02545 1/20 0.38

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
SCHEMBL8546118 0.91 EDNRB (0.42) EDNRBEDNRAPLA2G2AF2PLAU
SCHEMBL8548809 0.90 EDNRB (0.54) EDNRBEDNRAPLA2G2APIK3R1PIK3CA
SCHEMBL8552520 0.88 EDNRB (0.46) EDNRBEDNRAPLA2G2AF2PLAU
SCHEMBL8547971 0.88 EDNRB (0.48) EDNRBMAPTEDNRAALDH1A1GAA
SCHEMBL8552494 0.88 EDNRB (0.49) EDNRBEDNRAPIK3R1PIK3CAF2
SCHEMBL8547424 0.87 EDNRB (0.61) EDNRBMAPTEDNRAGAASMN1; SMN2
SCHEMBL8548161 0.86 EDNRB (0.46) EDNRBMAPTEDNRAALDH1A1GAA
SCHEMBL8552639 0.85 EDNRB (0.43) EDNRBMAPTEDNRAALDH1A1GAA
SCHEMBL8551626 0.85 EDNRB (0.46) EDNRBMAPTEDNRAALDH1A1GAA
SCHEMBL8549528 0.84 EDNRB (0.45) EDNRBMAPTEDNRASMN1; SMN2ELANE

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