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Sugi Predict / Compounds / SCHEMBL589039

SCHEMBL589039

SCHEMBL589039

O=C(NC1CCC(NC(=O)c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(COC(=O)C(F)(F)F)cn5)[C@@H](O)[C@H]4O)c3n2)CC1)NC1CCN(c2ccccn2)CC1

nearest known ligand 0.55

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 20/20 0.55
▸ ADORA3 P0DMS8 5/20 0.39

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
SCHEMBL591219 0.94 ADORA2A (0.60) ADORA2AADORA3
SCHEMBL589079 0.92 ADORA2A (0.53) ADORA2AADORA3
SCHEMBL591225 0.92 ADORA2A (0.58) ADORA2AADORA3
SCHEMBL597179 0.92 ADORA2A (0.58) ADORA2AADORA3
SCHEMBL589422 0.89 ADORA2A (0.51) ADORA2AADORA3
SCHEMBL589492 0.89 ADORA2A (0.50) ADORA2AADORA3
SCHEMBL589508 0.87 ADORA2A (0.50) ADORA2AADORA3
SCHEMBL589843 0.86 ADORA2A (0.49) ADORA2AADORA3
SCHEMBL590955 0.86 ADORA2A (0.70) ADORA2AADORA3
SCHEMBL589286 0.85 ADORA2A (0.43) 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-8114877-B2 Antiinflammatory agnets; chronic obstructive pulmonary diseases NOVARTIS AG (CH) 2012-02-14 — — US disclosed