SCHEMBL8102845

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

nearest known ligand 0.34

Predicted protein targets (top 6)

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

▸	ALDH1A1	P00352	1/20	0.33

▸	LMNA	P02545	1/20	0.33

▸	OPRK1	P41145	1/20	0.33

▸	PLCG1	P19174	1/20	0.32

▸	EPHX2	P34913	1/20	0.32

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
SCHEMBL7448989	0.94	SIGMAR1 (0.32)	SIGMAR1EPHX2
SCHEMBL7561889	0.88	PKM (0.31)	ALDH1A1PLCG1
SCHEMBL7451770	0.88	PKM (0.31)	ALDH1A1PLCG1
SCHEMBL8102842	0.87	SIGMAR1 (0.34)	SIGMAR1ALDH1A1LMNAOPRK1PLCG1
SCHEMBL8102844	0.87	SIGMAR1 (0.34)	SIGMAR1ALDH1A1LMNAOPRK1PLCG1
SCHEMBL7456168	0.85	SIGMAR1 (0.39)	SIGMAR1ALDH1A1PLCG1EPHX2
SCHEMBL7453536	0.84	SIGMAR1 (0.33)	SIGMAR1ALDH1A1LMNAEPHX2
SCHEMBL8102813	0.82	SIGMAR1 (0.33)	SIGMAR1ALDH1A1LMNAEPHX2
SCHEMBL8448824	0.82	NR1D1 (0.34)	ALDH1A1LMNA
SCHEMBL7458781	0.82	ALDH1A1 (0.34)	ALDH1A1

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