SCHEMBL16330002

SCHEMBL16330002

COc1ccc(CCN(CC(=O)N[C@@H](CCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)C(N)=O)C(=O)CN(CCc2ccc(OC)cc2)C(=O)CN(CCN)C(=O)CN(CCc2ccc(OC)cc2)C(=O)CN(CCc2ccc(OC)cc2)C(=O)CN(CCN)C(=O)CN(CCc2ccc(OC)cc2)C(=O)CN(CCc2ccc(OC)cc2)C(=O)CN(CCN)C(C)=O)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 7/20 0.52
▸ CA1 P00915 7/20 0.52
▸ CA2 P00918 7/20 0.52
▸ CA9 Q16790 7/20 0.52
▸ FOLH1 Q04609 5/20 0.46
▸ TDP1 Q9NUW8 1/20 0.46
▸ SLC6A3 Q01959 1/20 0.44
▸ KEAP1 Q14145 1/20 0.44
▸ ITGB1 P05556 1/20 0.43
▸ ITGA4 P13612 1/20 0.43
▸ PLG P00747 1/20 0.43
▸ PRSS1 P07477 1/20 0.43
▸ PRSS2 P07478 1/20 0.43
▸ PRSS3 P35030 1/20 0.43
▸ TPSAB1 Q15661 1/20 0.43
▸ PADI6 Q6TGC4 1/20 0.42
▸ CASP3 P42574 2/20 0.41
▸ CASP1 P29466 1/20 0.41
▸ CASP2 P42575 1/20 0.41
▸ CASP7 P55210 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
SCHEMBL16329974 1.00 CA12 (0.52) CA12CA1CA2CA9FOLH1
SCHEMBL16299321 1.00 CA12 (0.52) CA12CA1CA2CA9FOLH1
SCHEMBL13045419 0.98 CA12 (0.54) CA12CA1CA2CA9FOLH1
SCHEMBL10085164 0.94 CA12 (0.44) CA12CA1CA2CA9FOLH1
SCHEMBL13045375 0.91 CA12 (0.46) CA12CA1CA2CA9FOLH1
SCHEMBL12387482 0.91 CA12 (0.41) CA12CA1CA2CA9FOLH1
SCHEMBL12387563 0.91 CA12 (0.41) CA12CA1CA2CA9FOLH1
SCHEMBL16329966 0.88 CA12 (0.53) CA12CA1CA2CA9FOLH1
SCHEMBL14601079 0.87 TDP1 (0.54) CA12CA1CA2CA9FOLH1
SCHEMBL13045421 0.87 TDP1 (0.54) CA12CA1CA2CA9FOLH1

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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