SCHEMBL30996065

SCHEMBL30996065

CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ TMPRSS2 O15393 1/20 0.43
▸ TRPA1 O75762 2/20 0.33
▸ CTSK P43235 2/20 0.33
▸ CTSS P25774 1/20 0.33
▸ CTSL P07711 1/20 0.31
▸ CTSB P07858 1/20 0.31
▸ CSNK2A2 P19784 1/20 0.31
▸ CSNK2A1 P68400 1/20 0.31
▸ HSP90AA1 P07900 1/20 0.31
▸ HSP90AB1 P08238 1/20 0.31
▸ EGLN2 Q96KS0 1/20 0.31
▸ RIPK1 Q13546 2/20 0.30
▸ ABCB1 P08183 2/20 0.30

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
SCHEMBL23959957 1.00 TMPRSS2 (0.43) TMPRSS2TRPA1CTSKCTSSCTSL
SCHEMBL24916976 0.94 TMPRSS2 (0.39) TMPRSS2TRPA1CTSKCTSSCTSL
SCHEMBL25924504 0.92 TMPRSS2 (0.44) TMPRSS2CSNK2A2CSNK2A1EGLN2RIPK1
SCHEMBL24917354 0.92 TMPRSS2 (0.44) TMPRSS2CSNK2A2CSNK2A1EGLN2RIPK1
SCHEMBL24917150 0.92 TMPRSS2 (0.37) TMPRSS2TRPA1CTSKCTSSCSNK2A2
SCHEMBL25915804 0.91 TMPRSS2 (0.37) TMPRSS2TRPA1CTSKCTSS
SCHEMBL24916981 0.91 TMPRSS2 (0.37) TMPRSS2TRPA1CTSKCTSS
SCHEMBL24917224 0.90 TMPRSS2 (0.36) TMPRSS2TRPA1
SCHEMBL24916973 0.89 TMPRSS2 (0.36) TMPRSS2TRPA1
SCHEMBL24916958 0.89 TMPRSS2 (0.37) TMPRSS2TRPA1CTSKCTSSCSNK2A2

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-4204421-B1 COMPOUNDS AND METHODS FOR TREATMENT OF VIRAL INFECTIONS GILEAD SCIENCES INC (US) 2024-05-15 — — EP disclosed
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