SCHEMBL21977027

SCHEMBL21977027

O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCC(O)(CC2=CC=CCC2)CC1

nearest known ligand 0.72

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ PKLR P30613 12/20 0.72
▸ RXFP1 Q9HBX9 1/20 0.51
▸ ALDH1A1 P00352 2/20 0.49
▸ POLB P06746 1/20 0.49
▸ HPGD P15428 1/20 0.47
▸ CASP1 P29466 1/20 0.47
▸ HTT P42858 1/20 0.47
▸ CASP7 P55210 1/20 0.47
▸ HSD17B10 Q99714 1/20 0.47
▸ CYP3A4 P08684 1/20 0.47
▸ GAA P10253 1/20 0.47
▸ CYP2C19 P33261 1/20 0.47
▸ SMN1; SMN2 Q16637 1/20 0.45

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
SCHEMBL16084080 0.84 PKLR (1.00) PKLRRXFP1ALDH1A1POLBHPGD
SCHEMBL16083913 0.77 PKLR (0.72) PKLR
SCHEMBL15713347 0.75 PKLR (0.83) PKLRRXFP1ALDH1A1POLBHPGD
SCHEMBL16083871 0.74 PKLR (0.82) PKLRRXFP1ALDH1A1POLBCYP3A4
SCHEMBL16084069 0.72 PKLR (1.00) PKLRALDH1A1GAASMN1; SMN2
SCHEMBL16083896 0.71 PKLR (1.00) PKLR
SCHEMBL16049722 0.70 PKLR (1.00) PKLR
SCHEMBL21976816 0.70 PKLR (0.65) PKLR
SCHEMBL16083997 0.70 PKLR (0.77) PKLR
SCHEMBL16084007 0.68 PKLR (0.54) PKLR

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
EP-2970189-B1 THERAPEUTIC COMPOUNDS AND COMPOSITIONS AGIOS PHARMACEUTICALS INC (US) 2020-05-06 — — EP disclosed
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