SCHEMBL21452708

SCHEMBL21452708

COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1ccc2cc(C(=O)CCC(=O)O)sc2c1

nearest known ligand 0.71

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
STING1 Q86WV6 17/20 0.71
ACHE P22303 3/20 0.50

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
SCHEMBL21452709 0.94 STING1 (0.71) STING1ACHE
SCHEMBL21405956 0.92 STING1 (0.65) STING1
SCHEMBL21405793 0.92 STING1 (0.65) STING1
SCHEMBL21405795 0.92 STING1 (0.65) STING1
SCHEMBL21422930 0.91 STING1 (0.85) STING1ACHE
SCHEMBL21406151 0.91 STING1 (0.85) STING1ACHE
SCHEMBL21423020 0.91 STING1 (0.85) STING1ACHE
SCHEMBL21406263 0.91 STING1 (0.72) STING1ACHE
SCHEMBL21452800 0.91 STING1 (0.72) STING1ACHE
SCHEMBL21452573 0.91 STING1 (0.56) 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