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Metildigoxin

Metildigoxin

SCHEMBL14769389

CO[C@H]1[C@@H](O)CC(OC2[C@@H](O)CC(OC3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CCC6C5CC(O)[C@]5(C)[C@H](C7=CC(=O)OC7)CCC65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ATP1A1 P05023 16/20 0.89
▸ ATP1B1 P05026 16/20 0.89
▸ ATP1B2 P14415 16/20 0.89
▸ ATP1A2 P50993 16/20 0.89
▸ ATP1B3 P54709 16/20 0.89
▸ SMN1; SMN2 Q16637 2/20 0.89
▸ LMNA P02545 2/20 0.89
▸ TP53 P04637 2/20 0.89
▸ NPC1 O15118 1/20 0.89
▸ GLA P06280 1/20 0.89
▸ ATP1A3 P13637 1/20 0.89
▸ STAT3 P40763 1/20 0.89
▸ RECQL P46063 1/20 0.89
▸ RAB9A P51151 1/20 0.89
▸ RORC P51449 1/20 0.89
▸ FXYD2 P54710 1/20 0.89
▸ PAX8 Q06710 1/20 0.89
▸ ATP1A4 Q13733 1/20 0.89
▸ SLCO1B3 Q9NPD5 1/20 0.89
▸ SLCO1B1 Q9Y6L6 1/20 0.89

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
Metildigoxin SCHEMBL2518178 1.00 ATP1A1 (0.89) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Metildigoxin SCHEMBL43349 1.00 ATP1A1 (0.89) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Metildigoxin SCHEMBL12841143 1.00 ATP1A1 (0.89) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Metildigoxin SCHEMBL6598684 0.97 ATP1A1 (0.94) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL8200838 0.94 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL13354340 0.94 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL16144399 0.94 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL22904197 0.94 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL15959376 0.94 ATP1A1 (1.00) ATP1A1ATP1B1ATP1B2ATP1A2ATP1B3
Digoxin SCHEMBL12841137 0.94 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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9101600-B2 Compounds as RORγt modulators and uses thereof NEW YORK UNIVERSITY (US) 2015-08-11 — — US disclosed
US-20140066391-A1 STEROID COMPOUNDS AS RORyt MODULATORS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-03-06 — — US disclosed
US-20130065842-A1 COMPOUNDS AS RORyT MODULATORS AND USES THEREOF THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2013-03-14 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140066391-A1 STEROID COMPOUNDS AS RORyt MODULATORS AND USES THEREOF RORB, RORA, RORC ATP1A1 3882/4885ATP1B1 3541/4885ATP1B2 4090/4885
US-20130065842-A1 COMPOUNDS AS RORyT MODULATORS AND USES THEREOF RORC, RORB, RORA ATP1A1 4145/4885ATP1B1 4378/4885ATP1B2 4688/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.