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Sugi Predict / Compounds / SCHEMBL3400532

SCHEMBL3400532

SCHEMBL3400532

CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCCCC3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(NCCc3ccc(Cl)cc3)n2)C1

nearest known ligand 0.71

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ HSD11B1 P28845 3/20 0.71
▸ IDH1 O75874 18/20 0.68

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
SCHEMBL3248357 0.92 HSD11B1 (0.69) HSD11B1IDH1
SCHEMBL3400538 0.89 HSD11B1 (0.55) HSD11B1IDH1
SCHEMBL14215849 0.87 HSD11B1 (0.76) HSD11B1IDH1
SCHEMBL2007403 0.87 HSD11B1 (0.76) HSD11B1IDH1
SCHEMBL3248362 0.86 HSD11B1 (0.59) HSD11B1IDH1
SCHEMBL1967070 0.84 HSD11B1 (1.00) HSD11B1IDH1
SCHEMBL1973690 0.81 HSD11B1 (0.79) HSD11B1IDH1
SCHEMBL14215694 0.81 HSD11B1 (0.79) HSD11B1IDH1
SCHEMBL13182721 0.80 HSD11B1 (1.00) HSD11B1IDH1
SCHEMBL1970093 0.80 HSD11B1 (1.00) HSD11B1IDH1

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