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SCHEMBL1402016

SCHEMBL1402016

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N5CCN(C)CC5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F

nearest known ligand 0.48

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 19/20 0.48
▸ ADORA3 P0DMS8 6/20 0.48
▸ ADORA2B P29275 1/20 0.36
▸ ADORA1 P30542 1/20 0.36

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
SCHEMBL241615 0.94 ADORA2A (0.51) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243251 0.93 ADORA2A (0.45) ADORA2AADORA3
SCHEMBL242333 0.92 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241544 0.92 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL240071 0.92 ADORA2A (0.50) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243611 0.91 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241415 0.91 ADORA2A (0.50) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241438 0.90 ADORA2A (0.48) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243808 0.90 ADORA2A (0.48) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241912 0.89 ADORA2A (0.43) 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