Digitoxin

SCHEMBL2321116

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]5CC[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.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]5CC[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

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ATP1A1 ATP1A2 ATP1A3 ATP1A4 ATP1B1 ATP1B2 ATP1B3 FXYD2

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

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	ATP1A1 known ✓	P05023	10/20	1.00

▸	ATP1B1 known ✓	P05026	10/20	1.00

▸	ATP1A3 known ✓	P13637	10/20	1.00

▸	ATP1B2 known ✓	P14415	10/20	1.00

▸	ATP1A2 known ✓	P50993	10/20	1.00

▸	ATP1B3 known ✓	P54709	10/20	1.00

▸	FXYD2 known ✓	P54710	10/20	1.00

▸	ATP1A4 known ✓	Q13733	10/20	1.00

▸	TP53	P04637	5/20	1.00

▸	SMN1; SMN2	Q16637	5/20	1.00

▸	LMNA	P02545	5/20	1.00

▸	NPC1	O15118	2/20	1.00

▸	STAT3	P40763	2/20	1.00

▸	RAB9A	P51151	2/20	1.00

▸	USP2	O75604	1/20	1.00

▸	ABCB11	O95342	1/20	1.00

▸	MAPT	P10636	1/20	1.00

▸	SLCO4C1	Q6ZQN7	1/20	1.00

▸	PAX8	Q06710	2/20	0.81

▸	HIF1A	Q16665	2/20	0.81

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.

Compound	similarity	top predicted	shared targets
Digitoxin SCHEMBL17864034	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL18949488	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL18947798	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL12038722	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL16442430	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL17862021	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL20940	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL20582729	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL20970016	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Digitoxin SCHEMBL18542099	1.00	ATP1A1 (1.00)	ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-2011094367-A1	METHODS, DEVICES, AND AGENTS FOR DENERVATION	EVANS MICHAEL A (US)	2011-08-04	—	—	WO	disclosed