SCHEMBL9813802

SCHEMBL9813802

O=C(O)COc1cccc(CCCS(=O)(=O)c2ccc(Br)cc2)c1

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 2/20 0.57
PPARG P37231 1/20 0.57
CA12 O43570 9/20 0.57
CA1 P00915 9/20 0.57
CA2 P00918 9/20 0.57
CA4 P22748 9/20 0.57
CA9 Q16790 9/20 0.57
PPARD Q03181 1/20 0.47
PTGIR P43119 2/20 0.47
PTGDR2 Q9Y5Y4 2/20 0.46
ALDH1A1 P00352 1/20 0.46
POLB P06746 1/20 0.46
CTDSP1 Q9GZU7 1/20 0.46
IDO1 P14902 1/20 0.46

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
SCHEMBL9813826 0.96 PPARA (0.59) PPARAPPARGCA12CA1CA2
SCHEMBL9813851 0.90 PPARA (0.62) PPARAPPARGCA12CA1CA2
SCHEMBL9813812 0.88 PPARA (0.57) PPARAPPARGCA12CA1CA2
SCHEMBL9813784 0.86 PPARA (0.64) PPARAPPARGCA12CA1CA2
SCHEMBL9813750 0.85 PPARA (0.59) PPARAPPARGCA12CA1CA2
SCHEMBL9128686 0.81 TBXA2R (0.62) CA12CA1CA2CA4CA9
SCHEMBL10580993 0.81 POLB (0.50) PPARDALDH1A1POLBCTDSP1
SCHEMBL2769715 0.78 PPARA (0.74) PPARAPPARGPTGIRPTGDR2
SCHEMBL10580558 0.78 ALDH1A1 (0.49) PPARDALDH1A1POLBCTDSP1
SCHEMBL3169110 0.76 PPARA (0.72) PPARAPPARGPTGIRPTGDR2

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0301421-B1 SULFUR COMPOUNDS, PROCESS FOR THEIR PREPARATION AND MEDICINES Roche Diagnostics GmbH (DE) 1991-08-28 EP claimed
EP-0301421-A2 Sulfur compounds, process for their preparation and medicines Roche Diagnostics GmbH (DE) 1989-02-01 EP claimed
EP-0301421-B1 SULFUR COMPOUNDS, PROCESS FOR THEIR PREPARATION AND MEDICINES Roche Diagnostics GmbH (DE) 1991-08-28 EP disclosed
EP-0301421-A2 Sulfur compounds, process for their preparation and medicines Roche Diagnostics GmbH (DE) 1989-02-01 EP disclosed