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SCHEMBL5218943

SCHEMBL5218943

CCOC(=O)c1ccnc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](OC(=O)C(F)(F)F)[C@H]6O)c5n4)C3)CC2)c1

nearest known ligand 0.49

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 18/20 0.49
▸ ADORA3 P0DMS8 6/20 0.40
▸ ADORA1 P30542 6/20 0.40
▸ ADORA2B P29275 4/20 0.40

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
SCHEMBL4368669 0.92 ADORA2A (0.48) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3913831 0.80 ADORA2A (0.53) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4225583 0.79 ADORA2A (0.53) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3907188 0.79 ADORA2A (0.52) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4225284 0.78 ADORA2A (0.45) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4220358 0.78 ADORA2A (0.57) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3913446 0.78 ADORA2A (0.55) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4225559 0.78 ADORA2A (0.55) ADORA2AADORA3ADORA1ADORA2B
Trifluoroacetic Acid SCHEMBL4225494 0.78 ADORA2A (0.73) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4223354 0.78 ADORA2A (0.51) ADORA2AADORA3ADORA1ADORA2B

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
EP-1861412-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY Novartis AG (CH) 2007-12-05 — — EP disclosed
WO-2006097260-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY NOVARTIS AG (CH) 2006-09-21 — — WO disclosed