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Digoxin

Digoxin

SCHEMBL1461589

C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O.Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1

nearest known ligand 0.58

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ATP1A1ATP1A2ATP1A3ATP1A4ATP1B1ATP1B2ATP1B3FXYD2

The experimentally established mechanism targets of Digoxin. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ATP1A1 known ✓ P05023 15/20 0.58
▸ ATP1B1 known ✓ P05026 15/20 0.58
▸ ATP1B2 known ✓ P14415 15/20 0.58
▸ ATP1A2 known ✓ P50993 15/20 0.58
▸ ATP1B3 known ✓ P54709 15/20 0.58
▸ ATP1A3 known ✓ P13637 1/20 0.58
▸ FXYD2 known ✓ P54710 1/20 0.58
▸ ATP1A4 known ✓ Q13733 1/20 0.58
▸ SMN1; SMN2 Q16637 2/20 0.58
▸ LMNA P02545 2/20 0.58
▸ TP53 P04637 2/20 0.58
▸ NPC1 O15118 1/20 0.58
▸ GLA P06280 1/20 0.58
▸ STAT3 P40763 1/20 0.58
▸ RECQL P46063 1/20 0.58
▸ RAB9A P51151 1/20 0.58
▸ RORC P51449 1/20 0.58
▸ PAX8 Q06710 1/20 0.58
▸ SLCO1B3 Q9NPD5 1/20 0.58
▸ SLCO1B1 Q9Y6L6 1/20 0.58

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
Digoxin SCHEMBL5668395 0.76 ATP1A1 (0.94) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL5668534 0.76 ATP1A1 (0.94) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL15959376 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL20506 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL13496260 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL13337586 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL8200838 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL16144399 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL22904197 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL12841137 0.76 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3

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-2494075-A2 TEMPLATED NANOCONJUGATES Northwestern University (US) 2012-09-05 — — EP disclosed
EP-2473160-A1 DELIVERY OF THERAPEUTIC AGENTS USING OLIGONUCLEOTIDE-MODIFIED NANOPARTICLES AS CARRIERS Northwestern University (US) 2012-07-11 — — EP disclosed
WO-2011053940-A2 TEMPLATED NANOCONJUGATES NORTHWESTERN UNIVERSITY (US) 2011-05-05 — — WO disclosed
WO-2011028850-A1 DELIVERY OF THERAPEUTIC AGENTS USING OLIGONUCLEOTIDE-MODIFIED NANOPARTICLES AS CARRIERS NORTHWESTERN UNIVERSITY (US) 2011-03-10 — — WO disclosed