SCHEMBL21452706

SCHEMBL21452706

COC(=O)CCC(=O)c1cc2cc(OC)c(Br)cc2s1

nearest known ligand 0.80

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ STING1 Q86WV6 17/20 0.80
▸ HDAC3 O15379 1/20 0.51
▸ HDAC4 P56524 1/20 0.51
▸ HDAC1 Q13547 1/20 0.51
▸ HDAC7 Q8WUI4 1/20 0.51
▸ HDAC2 Q92769 1/20 0.51
▸ HDAC10 Q969S8 1/20 0.51
▸ HDAC11 Q96DB2 1/20 0.51
▸ HDAC8 Q9BY41 1/20 0.51
▸ HDAC6 Q9UBN7 1/20 0.51
▸ HDAC9 Q9UKV0 1/20 0.51
▸ HDAC5 Q9UQL6 1/20 0.51
▸ ACHE P22303 2/20 0.51

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
SCHEMBL22200642 0.95 STING1 (0.80) STING1ACHE
SCHEMBL20022244 0.90 STING1 (0.80) STING1
SCHEMBL20022194 0.90 STING1 (0.76) STING1ACHE
SCHEMBL21405886 0.89 STING1 (0.79) STING1ACHE
SCHEMBL20022243 0.89 STING1 (1.00) STING1ACHE
SCHEMBL21452861 0.88 STING1 (0.77) STING1ACHE
SCHEMBL21406507 0.88 STING1 (0.82) STING1ACHE
SCHEMBL21405828 0.85 STING1 (0.65) STING1ACHE
SCHEMBL30416808 0.85 STING1 (0.65) STING1ACHE
SCHEMBL21437030 0.85 STING1 (0.79) STING1ACHE

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-2019195124-A1 BENZOTHIOPHENES AND RELATED COMPOUNDS AS STING AGONISTS MERCK SHARP & DOHME CORP. (US) 2019-10-10 — — WO disclosed
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