SCHEMBL12387458

SCHEMBL12387458

C=C1N[C@@H]2CSC(CCCCC(=O)NCCCC[C@H](NC(=O)CN(C)CCc3ccc(OC)cc3)C(N)=O)[C@@H]2N1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 4/20 0.44
▸ CA1 P00915 4/20 0.44
▸ CA2 P00918 4/20 0.44
▸ CA9 Q16790 4/20 0.44
▸ TDP1 Q9NUW8 1/20 0.42
▸ PADI6 Q6TGC4 1/20 0.41
▸ KEAP1 Q14145 1/20 0.41
▸ FOLH1 Q04609 5/20 0.40
▸ ALB P02768 1/20 0.40
▸ PLG P00747 1/20 0.39
▸ PRSS1 P07477 1/20 0.39
▸ PRSS2 P07478 1/20 0.39
▸ PRSS3 P35030 1/20 0.39
▸ TPSAB1 Q15661 1/20 0.39
▸ ITGB1 P05556 1/20 0.39
▸ ITGA4 P13612 1/20 0.39
▸ SLC6A3 Q01959 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
SCHEMBL16329966 0.93 CA12 (0.53) CA12CA1CA2CA9TDP1
SCHEMBL13045375 0.90 CA12 (0.46) CA12CA1CA2CA9TDP1
SCHEMBL10085164 0.88 CA12 (0.44) CA12CA1CA2CA9TDP1
SCHEMBL13045419 0.83 CA12 (0.54) CA12CA1CA2CA9TDP1
SCHEMBL14524594 0.82 TDP1 (0.43) TDP1PADI6FOLH1PLGPRSS1
SCHEMBL16330002 0.81 CA12 (0.52) CA12CA1CA2CA9TDP1
SCHEMBL16329974 0.81 CA12 (0.52) CA12CA1CA2CA9TDP1
SCHEMBL16299321 0.81 CA12 (0.52) CA12CA1CA2CA9TDP1
SCHEMBL16330041 0.80 TDP1 (0.57) CA12CA1CA2CA9TDP1
SCHEMBL10085177 0.79 PRSS1 (0.41) TDP1FOLH1PLGPRSS1PRSS2

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-20110189692-A1 ASSAY FOR PATHOGENIC CONFORMERS NOVARTIS AG 2011-08-04 — — US disclosed
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