Sugi Predict

Sugi Predict / Compounds / SCHEMBL3398299

SCHEMBL3398299

SCHEMBL3398299

O=C(C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCCc3cccnc3)n2)C1)OC(=O)C(C(C(=O)O)[C@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCCc3ccccc3)n2)C1)[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCCc3ccccc3)n2)C1

nearest known ligand 0.59

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ IDH1 O75874 9/20 0.59
▸ HSD11B1 P28845 11/20 0.55

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
SCHEMBL3398228 0.87 IDH1 (0.77) IDH1HSD11B1
SCHEMBL2009687 0.85 IDH1 (0.77) IDH1HSD11B1
SCHEMBL14215645 0.85 IDH1 (0.77) IDH1HSD11B1
SCHEMBL3244181 0.85 IDH1 (0.66) IDH1HSD11B1
SCHEMBL2007178 0.83 IDH1 (0.74) IDH1HSD11B1
SCHEMBL2009565 0.81 IDH1 (0.87) IDH1HSD11B1
SCHEMBL14215867 0.81 IDH1 (0.87) IDH1HSD11B1
SCHEMBL1975562 0.81 IDH1 (0.87) IDH1HSD11B1
SCHEMBL3244150 0.81 IDH1 (0.87) IDH1HSD11B1
SCHEMBL3401350 0.78 IDH1 (0.64) 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