SCHEMBL3834962

SCHEMBL3834962

O=C(O)C[C@H]1CC[C@H](Sc2nc(C3CCCC3)n(Cc3cc4c(cc3Cl)OCO4)c2OC(=O)O)CC1

nearest known ligand 0.58

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 1/20 0.58
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
HPGD P15428 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
SLC22A12 Q96S37 1/20 0.31

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
SCHEMBL3835789 0.90 EDNRA (0.58) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3834961 0.88 EDNRA (0.72) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3839819 0.88 EDNRA (0.72) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3839183 0.85 EDNRA (0.78) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3839272 0.82 EDNRA (0.55) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3835067 0.78 EDNRA (0.72) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3835069 0.78 EDNRA (0.72) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL7501806 0.76 EDNRA (0.57) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3834407 0.75 EDNRA (0.64) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL8043916 0.74 EDNRA (0.75) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2

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-0861247-B1 NOVEL IMIDAZOLE N-BENZYLDIOXOL DERIVATIVES, METHOD FOR PREPARING SAME, RESULTING INTERMEDIATES, PHARMACEUTICAL COMPOSITIONS AND USE OF SAID DERIVATIVES AS ENDOTHELIN ANTAGONISTS AVENTIS PHARMA SA (FR) 2009-10-07 EP claimed