SCHEMBL2821282

SCHEMBL2821282

CC1(C)[C@]2(O)[C@H](n3cnc4c(N)ncnc43)O[C@H](CO[N+](=O)[O-])[C@]12O

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 4/20 0.58
ADORA3 P0DMS8 3/20 0.58
ADORA1 P30542 3/20 0.58
ADORA2B P29275 2/20 0.58
RXFP1 Q9HBX9 1/20 0.45
PI4KA P42356 1/20 0.44
PI4K2B Q8TCG2 1/20 0.44
PI4K2A Q9BTU6 1/20 0.44
PI4KB Q9UBF8 1/20 0.44
P2RX1 P51575 1/20 0.42
P2RX3 P56373 1/20 0.42
P2RX4 Q99571 1/20 0.42
AHCY P23526 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
DNPH1 O43598 1/20 0.41
PRKAB2 O43741 1/20 0.41
TRPM2 O94759 1/20 0.41
LDHA P00338 1/20 0.41
ADRB2 P07550 1/20 0.41
FBP1 P09467 1/20 0.41

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
SCHEMBL7744317 0.85 ADORA2A (0.52) ADORA2AADORA3RXFP1PI4KAPI4K2B
SCHEMBL25408738 0.85 ADORA2A (0.52) ADORA2AADORA3RXFP1PI4KAPI4K2B
SCHEMBL19692161 0.83 ADORA2A (0.58) ADORA2AADORA3ADORA1ADORA2BPI4KA
SCHEMBL28156591 0.83 ADORA2A (0.64) ADORA2AADORA3ADORA1ADORA2BPI4KA
SCHEMBL11040343 0.83 ADORA2A (0.58) ADORA2AADORA3ADORA1ADORA2BPI4KA
SCHEMBL1078828 0.83 ADORA2A (0.64) ADORA2AADORA3ADORA1ADORA2BPI4KA
SCHEMBL122975 0.83 ADORA1 (0.62) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL8943715 0.82 ADORA2A (0.57) ADORA2AADORA3ADORA1ADORA2BPI4KA
SCHEMBL5554234 0.81 ADORA2A (0.56) ADORA2AADORA3ADORA1ADORA2BPI4KA
SCHEMBL9054202 0.80 ADORA2A (0.55) ADORA2AADORA3ADORA1ADORA2BRXFP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8609833-B2 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof INOTEK PHARMACEUTICALS CORPORATION (US) 2013-12-17 US disclosed
US-20120264706-A1 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2012-10-18 US disclosed
US-8183224-B2 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof INOTEK PHARMACEUTICALS CORPORATION (US) 2012-05-22 US disclosed
EP-1758596-B9 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF INOTEK PHARMACEUTICALS CORP (US) 2010-09-15 EP disclosed
EP-2221307-A1 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof Inotek Pharmaceuticals Corporation (US) 2010-08-25 EP disclosed
EP-1758596-B1 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF INOTEK PHARMACEUTICALS CORP (US) 2010-03-31 EP disclosed
US-20090062314-A1 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof INOTEK PHARMACEUTICALS CORPORATION (US) 2009-03-05 US disclosed
US-7423144-B2 Purine Derivatives as adenosine A1 receptor agonists and methods of use thereof INOTEK PHARMACEUTICALS CORPORATION (US) 2008-09-09 US disclosed
EP-1758596-A4 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF INOTEK PHARMACEUTICALS CORP (US) 2007-08-01 EP disclosed
EP-1758596-A2 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF Inotek Pharmaceuticals Corporation (US) 2007-03-07 EP disclosed
US-20050282768-A1 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof INOTEK PHARMACEUTICALS CORPORATION 2005-12-22 US disclosed
WO-2005117910-A2 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2005-12-15 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050282768-A1 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 2/4885
US-20090062314-A1 Purine derivatives as adenosine A1 receptor agonists and methods of use thereof ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 2/4885
US-20120264706-A1 PURINE DERIVATIVES AS ADENOSINE A1 RECEPTOR AGONISTS AND METHODS OF USE THEREOF ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 2/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.