SCHEMBL2295616

SCHEMBL2295616

O=[N+](OCC1OC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(O)C1O)OCC1OC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(O)C1O

nearest known ligand 0.87

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 8/20 0.87
ADORA1 P30542 7/20 0.87
ADORA2A P29274 5/20 0.87
ADORA2B P29275 3/20 0.87
MEN1 O00255 1/20 0.75
CYP1A2 P05177 1/20 0.75
MAPK1 P28482 1/20 0.75
KMT2A Q03164 1/20 0.75
NT5E P21589 3/20 0.75
RXFP1 Q9HBX9 1/20 0.74

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
SCHEMBL121750 1.00 ADORA3 (0.87) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL120047 0.99 ADORA1 (0.87) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL2492386 0.99 ADORA1 (0.87) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL121749 0.93 ADORA1 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL17200150 0.93 ADORA1 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL120046 0.92 ADORA1 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL6809456 0.88 ADORA3 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL6809452 0.88 ADORA3 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL14906327 0.88 ADORA3 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1
SCHEMBL5354685 0.88 ADORA3 (1.00) ADORA3ADORA1ADORA2AADORA2BMEN1

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 6 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
EP-2523669-A1 COMBINATION, KIT AND METHOD OF REDUCING INTRAOCULAR PRESSURE Inotek Pharmaceuticals Corporation (US) 2012-11-21 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
WO-2011085361-A1 COMBINATION, KIT AND METHOD OF REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-07-14 WO disclosed