SCHEMBL16983571

SCHEMBL16983571

NS(=O)(=O)c1nnc(NC(=O)CCCc2cn(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn3cc(CCCC(=O)Nc4nnc(S(N)(=O)=O)s4)nn3)C(=O)N[C@@H](CS)C(=O)O)nn2)s1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CA9 Q16790 7/20 0.53
▸ ALB P02768 1/20 0.53
▸ FOLH1 Q04609 10/20 0.46
▸ CA1 P00915 8/20 0.46
▸ CA2 P00918 8/20 0.46
▸ CA12 O43570 5/20 0.46
▸ CA3 P07451 5/20 0.46
▸ CA4 P22748 5/20 0.46
▸ CA6 P23280 5/20 0.46
▸ CA5A P35218 5/20 0.46
▸ CA7 P43166 5/20 0.46
▸ CA13 Q8N1Q1 5/20 0.46
▸ CA14 Q9ULX7 5/20 0.46
▸ CA5B Q9Y2D0 5/20 0.46
▸ CCKBR P32239 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
SCHEMBL18475601 0.96 CA9 (0.49) CA9ALBFOLH1CA1CA2
SCHEMBL19153307 0.89 CA9 (0.47) CA9ALBFOLH1CA1CA2
SCHEMBL16983601 0.88 FOLH1 (0.57) FOLH1CCKBR
SCHEMBL18476511 0.87 CA9 (0.43) CA9ALBFOLH1CA1CA2
SCHEMBL18475602 0.87 FOLH1 (0.59) FOLH1
SCHEMBL18476514 0.85 CA9 (0.42) CA9ALBFOLH1CA1CA2
SCHEMBL26258159 0.85 CA9 (0.47) CA9ALBFOLH1CA1CA2
SCHEMBL26258181 0.84 CA9 (0.47) CA9ALBFOLH1CA1CA2
SCHEMBL16983568 0.83 CA2 (0.52) CA9ALBCA1CA2CA12
SCHEMBL19370498 0.82 CA9 (0.59) CA9ALBCA1CA2CA12

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
WO-2015114171-A1 SMALL MOLECULE DRUG CONJUGATES EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZURICH (CH) 2015-08-06 — — WO disclosed
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