SCHEMBL16024207

COc1ccc2c(c1)c(CC(=O)OC[C@H]1O[C@H](O[C@H]3C(N)C[C@H](N)[C@@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H]3O)[C@H](O)[C@@H](N)[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.62

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	PTGS2	P35354	17/20	0.53

▸	HTR1A	P08908	1/20	0.51

▸	PKM	P14618	1/20	0.51

▸	PTGS1	P23219	1/20	0.51

▸	GLO1	Q04760	1/20	0.51

▸	HIF1A	Q16665	1/20	0.51

▸	CNR2	P34972	1/20	0.51

▸	AKR1C3	P42330	1/20	0.51

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
SCHEMBL16009661	1.00	PTGS2 (0.53)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL16017874	0.96	PTGS2 (0.52)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL16010034	0.95	PTGS2 (0.53)	PTGS2HTR1APKMPTGS1GLO1
Tobramycin SCHEMBL16011782	0.90	PTGS2 (0.55)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL26194400	0.72	PTGS2 (0.57)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL19376389	0.72	PTGS2 (0.84)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL14031839	0.72	PTGS2 (0.84)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL4549122	0.72	PTGS2 (1.00)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL13067493	0.71	PTGS2 (0.69)	PTGS2HTR1APKMPTGS1GLO1
SCHEMBL29855593	0.71	PTGS2 (0.86)	PTGS2HTR1APKMPTGS1GLO1

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
WO-2014138343-A1	ANTIBIOTIC CONJUGATES WITH NONSTEROIDAL ANTI-INFLAMMATORY DRUGS	ALLERGAN, INC. (US)	2014-09-12	—	—	WO	disclosed