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Sugi Predict / Compounds / SCHEMBL29270849

SCHEMBL29270849

SCHEMBL29270849

CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3noc(-c4cccc(COC(=O)N5CCCC(F)(F)C5)c4)n3)cc2N(Cc2ccc(Cl)cc2)C1=O

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ USP30 Q70CQ3 1/20 0.34
▸ XIAP P98170 1/20 0.33
▸ BDKRB1 P46663 2/20 0.33
▸ CYP2C9 P11712 1/20 0.31
▸ CYP2C19 P33261 1/20 0.31
▸ KCNH2 Q12809 1/20 0.31
▸ TPSAB1 Q15661 1/20 0.31
▸ S1PR1 P21453 1/20 0.31
▸ USP2 O75604 1/20 0.30
▸ TP53 P04637 1/20 0.30
▸ ALOX15 P16050 1/20 0.30
▸ MAPK1 P28482 1/20 0.30
▸ PADI4 Q9UM07 1/20 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
SCHEMBL29270818 0.87 XIAP (0.34) USP30XIAP
SCHEMBL29270821 0.86 XIAP (0.38) USP30XIAPUSP2TP53ALOX15
SCHEMBL30675704 0.86 USP30 (0.36) USP30BDKRB1CYP2C9CYP2C19KCNH2
SCHEMBL29270817 0.86 USP30 (0.36) USP30BDKRB1CYP2C9CYP2C19KCNH2
SCHEMBL26962145 0.85 S1PR1 (0.33) XIAPBDKRB1S1PR1PADI4
SCHEMBL26962129 0.83 TRPC3 (0.34) XIAPBDKRB1S1PR1
SCHEMBL29796933 0.79 SRC (0.33) XIAP
SCHEMBL26962006 0.79 SRC (0.33) XIAP
SCHEMBL29796828 0.79 HDAC6 (0.38) BDKRB1
SCHEMBL26961865 0.79 HDAC6 (0.38) BDKRB1

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
CN-116964048-A Bicyclic tetrahydroazepine derivatives for the treatment of cancer 豪夫迈·罗氏有限公司 2023-10-27 — — CN disclosed
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