SCHEMBL9101113

SCHEMBL9101113

COc1ccc(COC[C@H]2O[C@@H](SC)[C@H](OCc3ccc(OC)cc3)[C@@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)OC(C)(C)C)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SSTR4 P31391 5/20 0.40
SSTR1 P30872 1/20 0.39
SSTR2 P30874 1/20 0.39
SSTR3 P32745 1/20 0.39
SSTR5 P35346 1/20 0.39
GJB2 P29033 1/20 0.39
GJA1 P17302 1/20 0.39
NT5E P21589 1/20 0.35
PTPN1 P18031 4/20 0.35
PTPN2 P17706 3/20 0.35
CDC25A P30304 2/20 0.35
CDC25B P30305 2/20 0.35
PTPN6 P29350 1/20 0.35
PTPN11 Q06124 1/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
CA12 O43570 2/20 0.33
CA9 Q16790 2/20 0.33
CA2 P00918 1/20 0.33
CA1 P00915 1/20 0.33
HDAC4 P56524 1/20 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
SCHEMBL247787 0.82 GJB2 (0.44) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL8625285 0.77 GJB2 (0.37) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL8630101 0.74 PTPN1 (0.37) SSTR4GJB2GJA1NT5EPTPN1
SCHEMBL8628196 0.72 GJB2 (0.43) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL26443909 0.72 GJB2 (0.43) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL26558071 0.72 L3MBTL1 (0.36) GJB2GJA1L3MBTL1CA2CA1
SCHEMBL6809981 0.70 SSTR4 (0.49) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL5027889 0.70 GJB2 (0.51) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL5027888 0.70 GJB2 (0.51) SSTR4SSTR1SSTR2SSTR3SSTR5
SCHEMBL8856598 0.70 PKM (0.49) CA12CA9CA2CA1ALDH1A1

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-0719787-A1 Dicarboxymethylated glycolipid derivatives as cell adhesion inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1996-07-03 EP disclosed