SCHEMBL21889572

SCHEMBL21889572

Nc1ccc2[nH]c3ccc([S+]([O-])CCCO)cc3c(=O)c2c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 1/20 0.38
▸ CA9 Q16790 1/20 0.38
▸ NGFR P08138 1/20 0.37
▸ PARP1 P09874 2/20 0.37
▸ AR P10275 1/20 0.35
▸ MEN1 O00255 2/20 0.34
▸ POLB P06746 2/20 0.34
▸ GAA P10253 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ CASP6 P55212 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ TERT O14746 1/20 0.33
▸ RAD52 P43351 1/20 0.33
▸ PDE10A Q9Y233 1/20 0.33
▸ P2RY12 Q9H244 2/20 0.32
▸ KIF11 P52732 1/20 0.32
▸ NPC1 O15118 2/20 0.32
▸ MAPT P10636 1/20 0.32
▸ RAB9A P51151 1/20 0.32
▸ GFER P55789 1/20 0.32

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
SCHEMBL21889675 0.83 CA12 (0.33) CA12CA9NGFRPARP1AR
SCHEMBL21889676 0.82 CTSV (0.54) CA12CA9PARP1MEN1POLB
SCHEMBL5342370 0.74 PARP1 (0.58) CA12CA9NGFRPARP1AR
SCHEMBL21828697 0.73 CA2 (0.46) CA12CA9NGFRPARP1AR
SCHEMBL25791861 0.71 PARP1 (0.55) CA12CA9NGFRPARP1AR
SCHEMBL31473178 0.68 PARP1 (0.59) CA12CA9NGFRPARP1AR
SCHEMBL5335867 0.68 PARP1 (0.59) CA12CA9NGFRPARP1AR
SCHEMBL354414 0.67 GAA (0.67) CA12CA9NGFRPARP1AR
SCHEMBL29360002 0.67 GAA (0.67) CA12CA9NGFRPARP1AR
SCHEMBL29423967 0.67 GAA (0.67) CA12CA9NGFRPARP1AR

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-2020069945-A1 NOVEL FLUORESCENCE DYES AND NOVEL ANALYTICAL PROCESSES FOR GLYCAN ANALYSIS Abberior GmbH (DE) 2020-04-09 — — WO disclosed
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