SCHEMBL3788321

N#Cc1sc(NC(=O)C2CCCC(C(=O)O)C2)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@H]2CCC[C@@H](C(=O)O)C2)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)CC2)nc1-c1ccccc1.N#Cc1sc(NC(=O)[C@H]2CC[C@H](C(=O)O)CC2)nc1-c1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	ADORA2A	P29274	10/20	0.50

▸	ADORA1	P30542	9/20	0.50

▸	ADORA3	P0DMS8	6/20	0.44

▸	RAB9A	P51151	2/20	0.43

▸	LMNA	P02545	1/20	0.43

▸	CYP1A2	P05177	2/20	0.42

▸	NPC1	O15118	1/20	0.42

▸	ALDH1A1	P00352	1/20	0.42

▸	CYP3A4	P08684	1/20	0.42

▸	CYP2D6	P10635	1/20	0.42

▸	CYP2C9	P11712	1/20	0.42

▸	CYP2C19	P33261	1/20	0.42

▸	SMN1; SMN2	Q16637	1/20	0.42

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
SCHEMBL3788323	1.00	ADORA2A (0.50)	ADORA2AADORA1ADORA3RAB9ALMNA
SCHEMBL3766068	0.96	ADORA2A (0.50)	ADORA2AADORA1ADORA3RAB9ALMNA
SCHEMBL12661727	0.92	ADORA2A (0.53)	ADORA2AADORA1ADORA3RAB9ACYP1A2
SCHEMBL1852019	0.92	ADORA2A (0.53)	ADORA2AADORA1ADORA3RAB9ACYP1A2
SCHEMBL1848341	0.92	ADORA2A (0.53)	ADORA2AADORA1ADORA3RAB9ACYP1A2
SCHEMBL1852017	0.92	ADORA2A (0.53)	ADORA2AADORA1ADORA3RAB9ACYP1A2
SCHEMBL1850864	0.92	ADORA2A (0.53)	ADORA2AADORA1ADORA3RAB9ACYP1A2
SCHEMBL1848345	0.92	ADORA2A (0.53)	ADORA2AADORA1ADORA3RAB9ACYP1A2
SCHEMBL1850220	0.90	ADORA2A (0.55)	ADORA2AADORA1ADORA3RAB9ALMNA
SCHEMBL1849285	0.90	ADORA2A (0.55)	ADORA2AADORA1ADORA3RAB9ALMNA

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
EP-2197860-A1	NEW COMPOUNDS AS ADENOSINE A1 RECEPTOR ANTAGONISTS	Palobiofarma, S.L. (ES)	2010-06-23	—	—	EP	claimed
WO-2009044250-A1	NEW COMPOUNDS AS ADENOSINE A1 RECEPTOR ANTAGONISTS	PALOBIOFARMA, S.L. (ES)	2009-04-09	—	—	WO	claimed