SCHEMBL3949633

SCHEMBL3949633

NNc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1

nearest known ligand 0.82

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PGK1 P00558 3/20 0.73
PGK2 P07205 3/20 0.73
ADORA3 P0DMS8 2/20 0.72
TP53 P04637 1/20 0.72
SLC29A1 Q99808 1/20 0.72
TDP1 Q9NUW8 1/20 0.72
ADORA2A P29274 2/20 0.67
ADORA2B P29275 2/20 0.67
CYP1A2 P05177 2/20 0.62
THPO P40225 1/20 0.62
MEN1 O00255 1/20 0.62
CYP2D6 P10635 1/20 0.62
CYP2C9 P11712 1/20 0.62
CYP2C19 P33261 1/20 0.62
KMT2A Q03164 1/20 0.62

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
SCHEMBL5392874 1.00 PGK1 (0.73) PGK1PGK2ADORA3TP53SLC29A1
SCHEMBL5383886 0.91 ADORA2A (0.65) PGK1PGK2ADORA3TP53SLC29A1
SCHEMBL3947852 0.91 ADORA2A (0.65) PGK1PGK2ADORA3TP53SLC29A1
SCHEMBL19366650 0.91 PGK1 (0.73) PGK1PGK2ADORA3TP53SLC29A1
SCHEMBL5381010 0.90 ADORA3 (0.79) ADORA3ADORA2AADORA2B
SCHEMBL4804402 0.89 ADORA3 (0.74) PGK1PGK2ADORA3TP53SLC29A1
SCHEMBL13286508 0.89 ADORA3 (0.74) PGK1PGK2ADORA3TP53SLC29A1
SCHEMBL3949659 0.88 ADORA2A (0.63) PGK1PGK2ADORA3ADORA2AADORA2B
SCHEMBL5393426 0.88 ADORA2A (0.63) PGK1PGK2ADORA3ADORA2AADORA2B
SCHEMBL1120648 0.87 ADORA3 (0.72) PGK1PGK2ADORA3TP53SLC29A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090156544-A1 A1 ADENOSINE RECEPTOR AGONISTS ELZEIN ELFATIH 2009-06-18 US disclosed
US-7514417-B2 A1 adenosine receptor agonists CV THERAPEUTICS, INC. (US) 2009-04-07 US disclosed
US-7381714-B2 A1 adenosine receptor agonists CV THERAPEUTICS, INC. (US) 2008-06-03 US disclosed
EP-1883646-A1 A1 ADENOSINE RECEPTOR AGONISTS CV THERAPEUTICS, INC. (US) 2008-02-06 EP disclosed
EP-1881991-A1 A1 ADENOSINE RECEPTOR AGONISTS CV THERAPEUTICS, INC. (US) 2008-01-30 EP disclosed
US-20060281705-A1 A1 adenosine receptor agonists CV THERAPEUTICS, INC. 2006-12-14 US disclosed
US-20060276428-A1 A1 adenosine receptor agonists CV THERAPEUTICS, INC. 2006-12-07 US disclosed
WO-2006125211-A1 A1 ADENOSINE RECEPTOR AGONISTS CV THERAPEUTICS, INC. (US) 2006-11-23 WO disclosed
WO-2006125190-A1 A1 ADENOSINE RECEPTOR AGONISTS CV THERAPEUTICS, INC. (US) 2006-11-23 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-20090156544-A1 A1 ADENOSINE RECEPTOR AGONISTS ADORA1, ADORA2A, ADORA3 PGK1 1806/4885PGK2 2787/4885ADORA3 3/4885
US-20060281705-A1 A1 adenosine receptor agonists ADORA1, ADORA2A, ADORA3 PGK1 1806/4885PGK2 2787/4885ADORA3 3/4885
US-20060276428-A1 A1 adenosine receptor agonists ADORA1, ADORA2A, ADORA3 PGK1 1806/4885PGK2 2787/4885ADORA3 3/4885

“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.