SCHEMBL3838490

SCHEMBL3838490

CCCc1nc(SCCCCCC(=O)OCC)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 1/20 0.58
ALDH1A1 P00352 3/20 0.39
HPGD P15428 3/20 0.39
NPSR1 Q6W5P4 3/20 0.39
KDM4E B2RXH2 2/20 0.39
GAA P10253 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
AGTR1 P30556 1/20 0.38
AGTR2 P50052 1/20 0.38
PTGDR2 Q9Y5Y4 2/20 0.37
LMNA P02545 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
MAPT P10636 2/20 0.34
NPC1 O15118 1/20 0.34
TSHR P16473 1/20 0.34
HSD17B10 Q99714 1/20 0.34
RXFP1 Q9HBX9 1/20 0.34
SLC22A12 Q96S37 1/20 0.34
FAAH O00519 2/20 0.33

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
SCHEMBL8590715 0.99 EDNRA (0.58) EDNRAALDH1A1HPGDNPSR1KDM4E
SCHEMBL3835089 0.96 EDNRA (0.53) EDNRAALDH1A1HPGDNPSR1KDM4E
SCHEMBL8049333 0.94 EDNRA (0.50) EDNRAALDH1A1HPGDNPSR1KDM4E
SCHEMBL8045593 0.93 EDNRA (0.51) EDNRAALDH1A1HPGDNPSR1KDM4E
SCHEMBL7496900 0.91 EDNRA (0.64) EDNRAALDH1A1HPGDKDM4ESMN1; SMN2
SCHEMBL8046639 0.90 EDNRA (0.65) EDNRAALDH1A1HPGDKDM4ESMN1; SMN2
SCHEMBL8052404 0.90 EDNRA (0.46) EDNRAALDH1A1HPGDNPSR1KDM4E
SCHEMBL7496869 0.88 EDNRA (0.66) EDNRAALDH1A1HPGDKDM4ESMN1; SMN2
SCHEMBL8043446 0.87 EDNRA (0.59) EDNRAALDH1A1HPGDKDM4ESMN1; SMN2
SCHEMBL8434697 0.83 EDNRA (0.58) EDNRAALDH1A1HPGDKDM4ESMN1; 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 3 patents. 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 disclosed
EP-0861247-A1 NOVEL IMIDAZOLE N-BENZYLDIOXOL DERIVATIVES, METHOD FOR PREPARING SAME, RESULTING INTERMEDIATES, PHARMACEUTICAL COMPOSITIONS AND USE OF SAID DERIVATIVES AS ENDOTHELIN ANTAGONISTS HOECHST MARION ROUSSEL (FR) 1998-09-02 EP disclosed
WO-1997017339-A1 NOVEL IMIDAZOLE N-BENZYLDIOXOL DERIVATIVES, METHOD FOR PREPARING SAME, RESULTING INTERMEDIATES, PHARMACEUTICAL COMPOSITIONS AND USE OF SAID DERIVATIVES AS ENDOTHELIN ANTAGONISTS HOECHST MARION ROUSSEL (FR) 1997-05-15 WO disclosed