SCHEMBL8104449

COc1ccc(CS[C@H]2C[C@@H](C(O)CC(=O)N3CC[C@H](N(C)C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.37

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	ALDH1A1	P00352	2/20	0.37

▸	MAPT	P10636	1/20	0.37

▸	SMN1; SMN2	Q16637	1/20	0.37

▸	CCR5	P51681	10/20	0.35

▸	SLC6A2	P23975	1/20	0.34

▸	SLC6A4	P31645	1/20	0.34

▸	SLC6A3	Q01959	1/20	0.34

▸	GAA	P10253	1/20	0.34

▸	GRIN2B	Q13224	1/20	0.33

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
SCHEMBL8535538	0.86	SMN1; SMN2 (0.41)	ALDH1A1MAPTSMN1; SMN2SLC6A2SLC6A4
SCHEMBL8104565	0.86	SMN1; SMN2 (0.41)	ALDH1A1MAPTSMN1; SMN2SLC6A2SLC6A4
SCHEMBL8108693	0.85	CCR5 (0.38)	CCR5
SCHEMBL8542201	0.85	CCR5 (0.38)	CCR5
SCHEMBL8095156	0.85	CCR5 (0.38)	CCR5
SCHEMBL8110594	0.85	CCR5 (0.38)	CCR5
SCHEMBL8109010	0.84	GAA (0.41)	ALDH1A1MAPTSMN1; SMN2SLC6A2SLC6A4
SCHEMBL8095057	0.84	GAA (0.41)	ALDH1A1MAPTSMN1; SMN2SLC6A2SLC6A4
SCHEMBL8102848	0.84	GAA (0.41)	ALDH1A1MAPTSMN1; SMN2SLC6A2SLC6A4
SCHEMBL8104773	0.81	GAA (0.42)	ALDH1A1MAPTSMN1; SMN2CCR5SLC6A2

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-6090802-A	BACTERICIDE	SANKYO COMPANY, LIMITED (JP)	2000-07-18	—	—	US	disclosed
EP-0882728-A1	1-METHYLCARBAPENEM DERIVATIVES	SANKYO COMPANY LIMITED (JP)	1998-12-09	—	—	EP	disclosed