SCHEMBL6551642

SCHEMBL6551642

Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3S(=O)(=O)F)[C@@H](O)[C@H]2O)c(=O)[nH]1

nearest known ligand 0.75

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PNP P00491 2/20 0.75
GSK3A P49840 3/20 0.69
RPS6KA3 P51812 3/20 0.69
MAPK14 Q16539 3/20 0.69
HINT1 P49773 9/20 0.65
NT5E P21589 1/20 0.57
TAS1R3 Q7RTX0 1/20 0.56
TAS1R1 Q7RTX1 1/20 0.56
KRAS P01116 2/20 0.55
TGM2 P21980 1/20 0.53
ABCB1 P08183 1/20 0.53

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
SCHEMBL5954429 0.87 GSK3A (0.69) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL15969638 0.86 PNP (1.00) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL5219707 0.85 GSK3A (0.80) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL6822440 0.84 ABCB1 (0.73) GSK3ARPS6KA3MAPK14ABCB1
SCHEMBL217117 0.81 HINT1 (0.80) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL439016 0.80 HINT1 (0.78) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL7915394 0.80 HINT1 (0.71) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL784432 0.80 HINT1 (0.75) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL9295418 0.80 HINT1 (0.75) PNPGSK3ARPS6KA3MAPK14HINT1
SCHEMBL9295421 0.80 HINT1 (0.75) PNPGSK3ARPS6KA3MAPK14HINT1

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-1385998-A1 BIOMOLECULE CHARACTERIZATION USING MASS SPECTROMETRY AND AFFINITY TAGS Ciphergen Biosystems, Inc. (US) 2004-02-04 EP disclosed
WO-2002086168-A1 BIOMOLECULE CHARACTERIZATION USING MASS SPECTROMETRY AND AFFINITY TAGS CIPHERGEN BIOSYSTEMS, INC. (US) 2002-10-31 WO disclosed