Sugi Predict

Sugi Predict / Compounds / SCHEMBL4046541

SCHEMBL4046541

SCHEMBL4046541

O=C(N[C@H](CO)C(=O)N[C@H]1C[C@@H](n2cnc3c(N(CO)CCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 2/20 0.38
▸ NT5E P21589 6/20 0.37
▸ ADORA2A P29274 5/20 0.37
▸ ADORA1 P30542 1/20 0.35
▸ ADORA3 P0DMS8 1/20 0.34

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
SCHEMBL1412239 0.83 ADORA1 (0.54) NT5EADORA2AADORA1ADORA3
SCHEMBL3001982 0.83 ADORA1 (0.54) NT5EADORA2AADORA1ADORA3
SCHEMBL4048825 0.74 ADORA1 (0.39) NT5EADORA2AADORA1ADORA3
SCHEMBL242859 0.72 ADORA2A (0.45) NT5EADORA2AADORA3
SCHEMBL242860 0.72 ADORA2A (0.45) NT5EADORA2AADORA3
SCHEMBL3891540 0.72 NT5E (0.38) NT5EADORA2AADORA1ADORA3
Acetic Acid SCHEMBL243164 0.71 ADORA2A (0.44) NT5EADORA2AADORA3
SCHEMBL1412166 0.71 ADORA1 (0.51) ADORA2AADORA1ADORA3
SCHEMBL4374282 0.70 ADORA2A (0.42) ADORA2AADORA3
SCHEMBL1412472 0.69 ADORA2A (0.55) NT5EADORA2AADORA1ADORA3

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-2018388-A2 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS Novartis AG (CH) 2009-01-28 — — EP disclosed
WO-2007121924-A2 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 — — WO disclosed