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Sugi Predict / Compounds / SCHEMBL3404540

SCHEMBL3404540

SCHEMBL3404540

CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)OC(=O)C(OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCc5cccnc5)n4)C3)[C@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCCc5ccccc5)n4)C3)C2)ccc1C(=O)NC1CCCCC1

nearest known ligand 0.61

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ IDH1 O75874 19/20 0.61
▸ HSD11B1 P28845 2/20 0.60

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
SCHEMBL3404537 0.90 IDH1 (0.77) IDH1HSD11B1
SCHEMBL3250092 0.87 IDH1 (0.77) IDH1HSD11B1
SCHEMBL3250087 0.83 IDH1 (0.87) IDH1HSD11B1
SCHEMBL1968317 0.82 IDH1 (0.85) IDH1HSD11B1
SCHEMBL1975070 0.78 IDH1 (0.92) IDH1HSD11B1
SCHEMBL13182605 0.78 IDH1 (0.92) IDH1HSD11B1
SCHEMBL1977464 0.78 IDH1 (0.61) IDH1HSD11B1
SCHEMBL2009059 0.77 IDH1 (1.00) IDH1HSD11B1
SCHEMBL3398299 0.76 IDH1 (0.59) IDH1HSD11B1
SCHEMBL3400538 0.75 HSD11B1 (0.55) IDH1HSD11B1

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
EP-2233480-A1 Chemical compounds AstraZeneca AB (SE) 2010-09-29 — — EP disclosed