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SCHEMBL17955395

SCHEMBL17955395

CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCc2cn(CNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nn2)[C@H](O)CO)OC(C=O)=C[C@@H]1NC(=N)N

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ CA1 P00915 9/20 0.49
▸ CA2 P00918 9/20 0.49
▸ CA9 Q16790 9/20 0.49
▸ CA12 O43570 8/20 0.49
▸ CA14 Q9ULX7 4/20 0.49
▸ ELF3 P78545 4/20 0.42
▸ MED23 Q9ULK4 4/20 0.42
▸ AVPR2 P30518 1/20 0.41
▸ OXTR P30559 1/20 0.41
▸ HTR3A P46098 3/20 0.41
▸ CA7 P43166 1/20 0.41

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
SCHEMBL15218369 0.94 CA1 (0.50) CA1CA2CA9CA12CA14
SCHEMBL12185042 0.89 HDAC3 (0.48) CA1CA2CA9CA12CA14
SCHEMBL17452084 0.86 HDAC3 (0.45) CA1CA2CA9CA12CA14
SCHEMBL15216675 0.83 HDAC3 (0.48) CA1CA2CA9CA12CA14
SCHEMBL17122479 0.83 CA1 (0.43) CA1CA2CA9CA12CA14
SCHEMBL15218283 0.82 CA1 (0.50) CA1CA2CA9CA12CA14
SCHEMBL12185011 0.82 HDAC3 (0.37) CA1CA2CA9CA12CA14
SCHEMBL15218363 0.82 CA1 (0.50) CA1CA2CA9CA12CA14
SCHEMBL15218282 0.80 CA1 (0.48) CA1CA2CA9CA12CA14
SCHEMBL15216685 0.80 HDAC3 (0.48) CA1CA2CA9CA12CA14

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
US-9403855-B2 Zanamivir phosphonate congeners with anti-influenza activity and determining oseltamivir susceptibility of influenza viruses ACADEMIA SINICA (TW) 2016-08-02 — — US disclosed
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