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Sugi Predict / Compounds / SCHEMBL27617617

SCHEMBL27617617

SCHEMBL27617617

COc1ccc2c(c1)c(CC(=O)OC(=O)[C@@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.65

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 20/20 0.65
▸ CNR2 P34972 1/20 0.65
▸ AKR1C3 P42330 1/20 0.65
▸ HTR1A P08908 1/20 0.60
▸ PKM P14618 1/20 0.60
▸ PTGS1 P23219 1/20 0.60
▸ GLO1 Q04760 1/20 0.60
▸ HIF1A Q16665 1/20 0.60

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
SCHEMBL11263049 0.86 PTGS2 (0.74) PTGS2CNR2AKR1C3HTR1APKM
SCHEMBL11092811 0.82 PTGS2 (0.88) PTGS2CNR2AKR1C3HTR1APKM
SCHEMBL11263058 0.81 PTGS2 (0.67) PTGS2CNR2AKR1C3PTGS1GLO1
Glucametacin SCHEMBL27641193 0.81 PTGS2 (0.72) PTGS2
Glucametacin SCHEMBL5081097 0.81 PTGS2 (0.72) PTGS2
Glucametacin SCHEMBL30344903 0.81 PTGS2 (0.72) PTGS2
Glucametacin SCHEMBL24511 0.81 PTGS2 (0.72) PTGS2
SCHEMBL10788764 0.81 PTGS2 (0.83) PTGS2CNR2AKR1C3HTR1APKM
Indomethacin SCHEMBL9242800 0.80 PTGS2 (0.74) PTGS2CNR2AKR1C3HTR1APKM
SCHEMBL30426824 0.80 PTGS2 (1.00) PTGS2CNR2AKR1C3HTR1APKM

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-1616474-A Acetamido glucose devicative of indomethacin and its synthetic method and use CHINA OCEANOGRAPHIC UNIV (CN) 2005-05-18 — — CN disclosed