SCHEMBL15414716

CC(=O)O[C@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	12/20	1.00

▸	SLCO1B3	Q9NPD5	8/20	1.00

▸	SLCO1B1	Q9Y6L6	8/20	1.00

▸	USP2	O75604	8/20	1.00

▸	SMN1; SMN2	Q16637	4/20	1.00

▸	TP53	P04637	4/20	0.79

▸	ALDH1A1	P00352	3/20	0.79

▸	MAPT	P10636	3/20	0.79

▸	TDP1	Q9NUW8	2/20	0.79

▸	HPGD	P15428	1/20	0.69

▸	MAPK1	P28482	1/20	0.69

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
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL14196987	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL10019453	0.88	CYP3A4 (0.81)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL10019457	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL9975312	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL13424818	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL13424841	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL10019459	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL13424844	0.88	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL12998461	0.88	CYP3A4 (0.81)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL12998468	0.87	CYP3A4 (1.00)	CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2

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-8609870-B2	Treating various disorders using TrkB agonists	EMORY UNIVERSITY (US)	2013-12-17	—	—	US	disclosed