SCHEMBL15975421

SCHEMBL15975421

CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1O[C@@H]1C(O)[C@H](OC2[C@H](C)OC(C)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)OC(C)[C@@H]1OCc1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ GJB2 P29033 4/20 0.49
▸ GJA1 P17302 2/20 0.44
▸ SSTR1 P30872 1/20 0.44
▸ SSTR2 P30874 1/20 0.44
▸ SSTR4 P31391 1/20 0.44
▸ SSTR3 P32745 1/20 0.44
▸ SSTR5 P35346 1/20 0.44
▸ NT5E P21589 1/20 0.43
▸ PTPN1 P18031 6/20 0.43
▸ CDC25B P30305 4/20 0.43
▸ PTPN2 P17706 1/20 0.42
▸ PTPN11 Q06124 1/20 0.42
▸ SLC6A2 P23975 2/20 0.42

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
SCHEMBL15975405 0.95 GJB2 (0.47) GJB2GJA1SSTR1SSTR2SSTR4
SCHEMBL13130007 0.94 GJB2 (0.50) GJB2GJA1SSTR1SSTR2SSTR4
SCHEMBL15975389 0.93 GJB2 (0.48) GJB2GJA1SSTR1SSTR2SSTR4
SCHEMBL15975415 0.93 GJB2 (0.48) GJB2SSTR1SSTR2SSTR4SSTR3
SCHEMBL13129935 0.90 GJB2 (0.47) GJB2SSTR1SSTR2SSTR4SSTR3
SCHEMBL13130023 0.90 GJB2 (0.50) GJB2SSTR1SSTR2SSTR4SSTR3
SCHEMBL15975406 0.90 NT5E (0.43) GJB2GJA1SSTR1SSTR2SSTR4
SCHEMBL13129826 0.88 GJB2 (0.50) GJB2SSTR1SSTR2SSTR4SSTR3
SCHEMBL15975388 0.88 GJB2 (0.50) GJB2SSTR1SSTR2SSTR4SSTR3
SCHEMBL13129789 0.88 GJB2 (0.50) GJB2SSTR1SSTR2SSTR4SSTR3

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
US-8815239-B2 Glycoconjugates and use thereof as vaccine against Shigella flexneri serotype 3a and X INSTITUT PASTEUR (FR) 2014-08-26 — — US disclosed
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