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Sugi Predict / Compounds / SCHEMBL2091895

SCHEMBL2091895

SCHEMBL2091895

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)N[C@H]4CCN(c5ccccn5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F

nearest known ligand 0.60

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 20/20 0.60
▸ ADORA3 P0DMS8 4/20 0.45

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
SCHEMBL1402001 1.00 ADORA2A (0.60) ADORA2AADORA3
SCHEMBL2090146 0.97 ADORA2A (0.64) ADORA2AADORA3
SCHEMBL242217 0.94 ADORA2A (0.60) ADORA2AADORA3
SCHEMBL240287 0.94 ADORA2A (0.60) ADORA2AADORA3
SCHEMBL1402102 0.92 ADORA2A (0.65) ADORA2AADORA3
SCHEMBL241890 0.90 ADORA2A (0.63) ADORA2AADORA3
SCHEMBL1402145 0.88 ADORA2A (0.51) ADORA2AADORA3
SCHEMBL241308 0.88 ADORA2A (0.65) ADORA2AADORA3
SCHEMBL1402049 0.88 ADORA2A (0.71) ADORA2AADORA3
SCHEMBL242927 0.88 ADORA2A (0.54) ADORA2AADORA3

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.

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