SCHEMBL2492386

SCHEMBL2492386

O=[N+](OCC1OC(n2cnc3c(NC4CCCCC4)nc(Cl)nc32)C(O)C1O)OCC1OC(n2cnc3c(NC4CCCCC4)nc(Cl)nc32)C(O)C1O

nearest known ligand 0.87

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 7/20 0.87
ADORA3 P0DMS8 8/20 0.86
ADORA2A P29274 5/20 0.86
ADORA2B P29275 3/20 0.86
MEN1 O00255 1/20 0.74
CYP1A2 P05177 1/20 0.74
MAPK1 P28482 1/20 0.74
KMT2A Q03164 1/20 0.74
NT5E P21589 3/20 0.73
RXFP1 Q9HBX9 1/20 0.73

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
SCHEMBL120047 1.00 ADORA1 (0.87) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL2295616 0.99 ADORA3 (0.87) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL121750 0.99 ADORA3 (0.87) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL120046 0.93 ADORA1 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL17200150 0.92 ADORA1 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL121749 0.92 ADORA1 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL18293262 0.88 ADORA3 (0.78) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL3716748 0.88 ADORA1 (0.87) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL14906327 0.88 ADORA3 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL6809456 0.88 ADORA3 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2555775-A1 COMBINATION COMPOSITIONS OF ADENOSINE A1 AGONISTS AND CARBONIC ANHYDRASE INHIBITORS FOR REDUCING INTRAOCULAR PRESSURE Inotek Pharmaceuticals Corporation (US) 2013-02-13 EP claimed
WO-2011116290-A1 COMBINATION COMPOSITIONS OF ADENOSINE A1 AGONISTS AND CARBONIC ANHYDRASE INHIBITORS FOR REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-09-22 WO claimed
EP-2555775-A1 COMBINATION COMPOSITIONS OF ADENOSINE A1 AGONISTS AND CARBONIC ANHYDRASE INHIBITORS FOR REDUCING INTRAOCULAR PRESSURE Inotek Pharmaceuticals Corporation (US) 2013-02-13 EP disclosed
WO-2011116290-A1 COMBINATION COMPOSITIONS OF ADENOSINE A1 AGONISTS AND CARBONIC ANHYDRASE INHIBITORS FOR REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-09-22 WO disclosed