SCHEMBL69062

CC(=O)N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC4[C@@H](CO)OC(C)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O)O[C@@H]3CO)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O)[C@H]2NC(C)=O)[C@@H]1O

nearest known ligand 0.59

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	ESR1	P03372	2/20	0.59

▸	PGR	P06401	2/20	0.59

▸	HTR1A	P08908	1/20	0.59

▸	ADORA3	P0DMS8	1/20	0.59

▸	AR	P10275	1/20	0.59

▸	CHRM1	P11229	1/20	0.59

▸	TBXA2R	P21731	1/20	0.59

▸	PTGS1	P23219	1/20	0.59

▸	ADRA1A	P35348	1/20	0.59

▸	KCNH2	Q12809	1/20	0.59

▸	NOD2	Q9HC29	1/20	0.54

▸	IGF2R	P11717	2/20	0.42

▸	ALDH1A1	P00352	1/20	0.37

▸	THRB	P10828	1/20	0.37

▸	ANPEP	P15144	2/20	0.36

▸	LGALS3	P17931	2/20	0.36

▸	LGALS8	O00214	1/20	0.36

▸	LGALS4	P56470	1/20	0.36

▸	OPRM1	P35372	1/20	0.35

▸	OPRD1	P41143	1/20	0.35

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
SCHEMBL68127	0.97	ESR1 (0.55)	ESR1PGRHTR1AADORA3AR
SCHEMBL68827	0.92	ESR1 (0.53)	ESR1PGRHTR1AADORA3AR
SCHEMBL68125	0.92	ESR1 (0.62)	ESR1PGRHTR1AADORA3AR
SCHEMBL13745642	0.92	ESR1 (0.62)	ESR1PGRHTR1AADORA3AR
SCHEMBL12985135	0.85	ESR1 (0.60)	ESR1PGRHTR1AADORA3AR
SCHEMBL67098	0.85	ESR1 (0.60)	ESR1PGRHTR1AADORA3AR
SCHEMBL13594761	0.85	ESR1 (0.54)	ESR1PGRHTR1AADORA3AR
SCHEMBL67989	0.84	ESR1 (0.56)	ESR1PGRHTR1AADORA3AR
SCHEMBL13594753	0.83	ESR1 (0.58)	ESR1PGRHTR1AADORA3AR
SCHEMBL13745069	0.82	ESR1 (0.51)	ESR1PGRHTR1AADORA3AR

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
US-8129518-B2	Synthetic polysaccharide antigens for immunological intervention in disease	ELI LILLY AND COMPANY (US)	2012-03-06	—	—	US	disclosed