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Sugi Predict / Compounds / SCHEMBL19959491

SCHEMBL19959491

SCHEMBL19959491

COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)OC(C)(C)C)nc(Cl)nc43)C(O[Si](C)(C)C(C)(C)C)C2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1

nearest known ligand 0.47

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ NT5E P21589 12/20 0.47
▸ TYMP P19971 5/20 0.43
▸ ADORA3 P0DMS8 1/20 0.36
▸ ADORA2A P29274 1/20 0.36
▸ ADORA1 P30542 1/20 0.36

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
SCHEMBL20347287 0.88 TYMP (0.43) NT5ETYMP
SCHEMBL19961907 0.88 TYMP (0.43) NT5ETYMP
SCHEMBL30115162 0.88 TYMP (0.43) NT5ETYMP
SCHEMBL19949293 0.87 TYMP (0.42) NT5ETYMP
SCHEMBL19968634 0.87 TYMP (0.46) NT5ETYMPADORA3ADORA1
SCHEMBL20347286 0.87 TYMP (0.46) NT5ETYMPADORA3ADORA1
SCHEMBL19961865 0.87 TYMP (0.46) NT5ETYMPADORA3ADORA1
SCHEMBL23629949 0.84 TYMP (0.48) NT5ETYMPADORA3ADORA1
SCHEMBL30262595 0.84 NT5E (0.50) NT5E
SCHEMBL19968646 0.82 TYMP (0.46) NT5ETYMPADORA3ADORA1

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
WO-2018049145-A1 ECTONUCLEOTIDASE INHIBITORS AND METHODS OF USE THEREOF CALITHERA BIOSCIENCES, INC. (US) 2018-03-15 — — WO disclosed