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SCHEMBL1402002

SCHEMBL1402002

O=C(NC1CCN(c2ccccn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4OC(=O)C(F)(F)F)c3n2)C1

nearest known ligand 0.50

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 19/20 0.50
▸ ADORA3 P0DMS8 7/20 0.47
▸ ADORA2B P29275 2/20 0.35
▸ ADORA1 P30542 2/20 0.35

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL241314 0.91 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
SCHEMBL4223354 0.90 ADORA2A (0.51) ADORA2AADORA3ADORA2BADORA1
SCHEMBL293849 0.89 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL240131 0.89 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241824 0.85 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243649 0.85 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL2090947 0.85 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL242028 0.85 ADORA2A (0.49) ADORA2AADORA3ADORA2BADORA1
SCHEMBL242179 0.84 ADORA2A (0.48) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243622 0.84 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163754-B2 inflammatory or obstructive airways diseases; in combination with an antiinflammatory, bronchodilatory, antihistamine or anti-tussive; N-[4-(6-Amino-2-phenethylamino-purin-9-yl)-2,3-dihydroxy-cyclopentyl]-propionamide NOVARTIS AG (CH) 2012-04-24 — — US disclosed
EP-2292619-A1 Purine derivatives for use as adenonsin A-2A receptor agonists Novartis AG (CH) 2011-03-09 — — EP disclosed