SCHEMBL8102842

CN(CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)Cc2ccc([N+](=O)[O-])cc2)C1)/C(=N/C(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.34

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	SIGMAR1	Q99720	2/20	0.34

▸	ALDH1A1	P00352	1/20	0.33

▸	LMNA	P02545	1/20	0.33

▸	EPHX2	P34913	1/20	0.33

▸	OPRK1	P41145	1/20	0.33

▸	DPP8	Q6V1X1	1/20	0.32

▸	DPP9	Q86TI2	1/20	0.32

▸	HSD11B1	P28845	1/20	0.31

▸	PLCG1	P19174	1/20	0.30

▸	CCR5	P51681	2/20	0.30

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
SCHEMBL8102844	1.00	SIGMAR1 (0.34)	SIGMAR1ALDH1A1LMNAEPHX2OPRK1
SCHEMBL7448985	0.94	CCR5 (0.33)	SIGMAR1EPHX2DPP8DPP9HSD11B1
SCHEMBL7448980	0.94	CCR5 (0.33)	SIGMAR1EPHX2DPP8DPP9HSD11B1
SCHEMBL7451764	0.88	DPP8 (0.32)	ALDH1A1DPP8DPP9CCR5
SCHEMBL7451757	0.88	DPP8 (0.32)	ALDH1A1DPP8DPP9CCR5
SCHEMBL8102845	0.87	SIGMAR1 (0.34)	SIGMAR1ALDH1A1LMNAEPHX2OPRK1
SCHEMBL7456160	0.85	SIGMAR1 (0.39)	SIGMAR1ALDH1A1EPHX2DPP8DPP9
SCHEMBL7456158	0.85	SIGMAR1 (0.39)	SIGMAR1ALDH1A1EPHX2DPP8DPP9
SCHEMBL7461111	0.82	CCR5 (0.34)	SIGMAR1ALDH1A1LMNADPP8DPP9
SCHEMBL7461108	0.82	CCR5 (0.34)	SIGMAR1ALDH1A1LMNADPP8DPP9

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-6090802-A	BACTERICIDE	SANKYO COMPANY, LIMITED (JP)	2000-07-18	—	—	US	disclosed