SCHEMBL13045375

SCHEMBL13045375

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

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 5/20 0.46
▸ CA1 P00915 5/20 0.46
▸ CA2 P00918 5/20 0.46
▸ CA9 Q16790 5/20 0.46
▸ FOLH1 Q04609 5/20 0.41
▸ ALB P02768 1/20 0.40
▸ TDP1 Q9NUW8 1/20 0.40
▸ SLC6A3 Q01959 1/20 0.39
▸ KEAP1 Q14145 1/20 0.39
▸ PADI6 Q6TGC4 1/20 0.38
▸ ITGB1 P05556 1/20 0.38
▸ ITGA4 P13612 1/20 0.38
▸ PLG P00747 1/20 0.37
▸ PRSS1 P07477 1/20 0.37
▸ PRSS2 P07478 1/20 0.37
▸ PRSS3 P35030 1/20 0.37
▸ TPSAB1 Q15661 1/20 0.37
▸ LCK P06239 1/20 0.37
▸ CASP3 P42574 2/20 0.37
▸ CASP1 P29466 1/20 0.37

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
SCHEMBL10085164 0.98 CA12 (0.44) CA12CA1CA2CA9FOLH1
SCHEMBL13045419 0.93 CA12 (0.54) CA12CA1CA2CA9FOLH1
SCHEMBL16329974 0.91 CA12 (0.52) CA12CA1CA2CA9FOLH1
SCHEMBL16330002 0.91 CA12 (0.52) CA12CA1CA2CA9FOLH1
SCHEMBL16299321 0.91 CA12 (0.52) CA12CA1CA2CA9FOLH1
SCHEMBL12387458 0.90 CA12 (0.44) CA12CA1CA2CA9FOLH1
SCHEMBL10085160 0.86 TDP1 (0.44) CA12CA1CA2CA9FOLH1
SCHEMBL12387563 0.86 CA12 (0.41) CA12CA1CA2CA9FOLH1
SCHEMBL12387482 0.86 CA12 (0.41) CA12CA1CA2CA9FOLH1
SCHEMBL13045392 0.85 FOLH1 (0.43) FOLH1TDP1PLGPRSS1PRSS2

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-7834144-B2 Prion-specific peptoid reagents NOVARTIS AG (CH) 2010-11-16 — — US disclosed
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