SCHEMBL9813798

SCHEMBL9813798

O=C(O)COc1ccc(CCCS(=O)(=O)CCc2ccc(Cl)cc2)cc1

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGIR P43119 2/20 0.55
TBXA2R P21731 1/20 0.47
TBXAS1 P24557 1/20 0.47
ALDH1A1 P00352 1/20 0.47
PPARG P37231 1/20 0.45
PPARA Q07869 1/20 0.45
ADAMTS5 Q9UNA0 3/20 0.45
ADAMTS4 O75173 2/20 0.45
SGMS1 Q86VZ5 2/20 0.43
NR4A2 P43354 1/20 0.43
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA4 P22748 1/20 0.42
CA9 Q16790 1/20 0.42
MCL1 Q07820 1/20 0.42
MAP4K4 O95819 1/20 0.42
FFAR1 O14842 1/20 0.42

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
SCHEMBL9768486 0.87 PTGIR (0.55) PTGIRTBXA2RTBXAS1ALDH1A1PPARG
SCHEMBL7629584 0.85 PTGIR (0.47) PTGIRTBXA2RTBXAS1ALDH1A1PPARG
SCHEMBL9813770 0.83 PTGIR (0.54) PTGIRTBXA2RTBXAS1ALDH1A1ADAMTS5
SCHEMBL9813749 0.82 PPARA (0.55) TBXA2RTBXAS1PPARGPPARA
SCHEMBL11339358 0.80 TBXA2R (0.60) PTGIRTBXA2RTBXAS1ALDH1A1ADAMTS5
SCHEMBL9813836 0.79 ALDH1A1 (0.53) PTGIRTBXA2RTBXAS1ALDH1A1PPARA
SCHEMBL30969690 0.78 ALOX15 (0.65) PTGIRALDH1A1MCL1MAP4K4FFAR1
SCHEMBL40485 0.78 ALOX15 (0.65) PTGIRALDH1A1MCL1MAP4K4FFAR1
SCHEMBL9813734 0.77 TBXA2R (0.64) PTGIRTBXA2RTBXAS1ALDH1A1PPARA
SCHEMBL11377919 0.77 LMNA (0.56) PTGIRTBXAS1ALDH1A1PPARGNR4A2

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 2 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 disclosed
EP-0301421-A2 Sulfur compounds, process for their preparation and medicines Roche Diagnostics GmbH (DE) 1989-02-01 EP disclosed