Sugi Predict

Sugi Predict / Compounds / SCHEMBL4774511

SCHEMBL4774511

SCHEMBL4774511

COC(=O)NCC(=O)N1C[C@H](C(=O)c2cccc(O)c2)[C@@H](c2cccc(F)c2C)[C@@H](C(=O)N2CCCCC2)C1.Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)C[C@@H]1C(=O)N1Cc2ccccc2C1

nearest known ligand 0.31

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.30
▸ PKM P14618 1/20 0.30
▸ TSHR P16473 1/20 0.30

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
SCHEMBL4019714 0.86 ALDH1A1 (0.36) KDM4EPKMTSHR
SCHEMBL4028041 0.80 OPRM1 (0.35) —
SCHEMBL4028045 0.80 OPRM1 (0.35) —
SCHEMBL13721487 0.80 OPRM1 (0.35) —
SCHEMBL4021895 0.79 GAA (0.41) KDM4EPKMTSHR
SCHEMBL4021894 0.79 GAA (0.41) KDM4EPKMTSHR
SCHEMBL4025921 0.78 ALDH1A1 (0.34) TSHR
SCHEMBL4026490 0.78 ALDH1A1 (0.34) TSHR
SCHEMBL4772539 0.78 OPRM1 (0.34) —
SCHEMBL4751548 0.78 OPRM1 (0.34) —

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1962846-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS Cytokinetics, Inc. (US) 2008-09-03 — — EP claimed
WO-2007059323-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS, INC. (US) 2007-05-24 — — WO claimed
EP-1962846-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS Cytokinetics, Inc. (US) 2008-09-03 — — EP disclosed
WO-2007059323-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS, INC. (US) 2007-05-24 — — WO disclosed