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Sugi Predict / Compounds / SCHEMBL3401240

SCHEMBL3401240

SCHEMBL3401240

CCCSc1nc(N2CCC(OCC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(N2CCCC(OC(C)(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(N2CCCC(OC(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1

nearest known ligand 0.60

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ HSD11B1 P28845 15/20 0.60
▸ IDH1 O75874 5/20 0.53

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
SCHEMBL2006395 0.89 HSD11B1 (0.75) HSD11B1IDH1
SCHEMBL1970039 0.88 HSD11B1 (0.73) HSD11B1IDH1
SCHEMBL2003414 0.87 HSD11B1 (0.75) HSD11B1IDH1
SCHEMBL1972815 0.86 HSD11B1 (0.77) HSD11B1IDH1
SCHEMBL1974083 0.81 HSD11B1 (0.73) HSD11B1IDH1
SCHEMBL1972354 0.80 HSD11B1 (0.65) HSD11B1IDH1
SCHEMBL14215683 0.79 HSD11B1 (0.67) HSD11B1IDH1
SCHEMBL3243681 0.78 HSD11B1 (0.77) HSD11B1IDH1
SCHEMBL3236442 0.78 HSD11B1 (0.76) HSD11B1IDH1
SCHEMBL3398864 0.77 HSD11B1 (0.77) 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