SCHEMBL6827352

SCHEMBL6827352

CC(C)COC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](C)C(=O)O1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSK P43235 2/20 0.40
CTSL P07711 1/20 0.40
CAPN1 P07384 2/20 0.39
ALDH1A1 P00352 2/20 0.39
ALOX15 P16050 1/20 0.39
CASP1 P29466 2/20 0.39
CASP3 P42574 2/20 0.39
CASP7 P55210 2/20 0.39
CASP6 P55212 2/20 0.39
CASP8 Q14790 2/20 0.39
KDM4E B2RXH2 1/20 0.38
GAA P10253 1/20 0.38
CA12 O43570 1/20 0.38
CA2 P00918 1/20 0.38
CA7 P43166 1/20 0.38
CA9 Q16790 1/20 0.38
CA14 Q9ULX7 1/20 0.38
CYP3A4 P08684 1/20 0.38
TSHR P16473 1/20 0.38
NMBR P28336 1/20 0.38

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
SCHEMBL5861386 0.83 ATM (0.48) CTSKCTSLALDH1A1ALOX15TSHR
SCHEMBL4042099 0.83 ATM (0.48) CTSKCTSLALDH1A1ALOX15TSHR
SCHEMBL3539282 0.83 ATM (0.48) CTSKCTSLALDH1A1ALOX15TSHR
SCHEMBL4042106 0.83 ATM (0.48) CTSKCTSLALDH1A1ALOX15TSHR
SCHEMBL5620017 0.83 ATM (0.48) CTSKCTSLALDH1A1ALOX15TSHR
SCHEMBL5620023 0.83 ATM (0.48) CTSKCTSLALDH1A1ALOX15TSHR
SCHEMBL7797923 0.76 KDM4E (0.43) CTSKCTSLALDH1A1CASP1CASP3
SCHEMBL9058778 0.76 ATM (0.45) CTSKCTSL
SCHEMBL9472908 0.76 ATM (0.45) CTSKCTSL
SCHEMBL9296151 0.74 ATM (0.47) CTSKCTSLALDH1A1ALOX15TSHR

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-2004111022-A1 3-(1,1-DIOXOTETRAHYDRO-1,2-THIAZIN-2-YL) or 3-(1,1-DOXO-ISOTHIAZOLIDIN-2YL) SUBSTITUTED BENZAMIDE COMPOUNDS AS ASP2 INHIBITORS GLAXO GROUP LIMITED (GB) 2004-12-23 WO disclosed