SCHEMBL2804773

SCHEMBL2804773

O=C(NCc1cccc(O)c1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)C1

nearest known ligand 0.43

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 19/20 0.43
ADORA3 P0DMS8 8/20 0.41
ADORA1 P30542 1/20 0.41
CDK1 P06493 1/20 0.35
CDK5 Q00535 1/20 0.35

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
SCHEMBL2804779 1.00 ADORA2A (0.43) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL2806494 0.97 ADORA2A (0.46) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL2806503 0.97 ADORA2A (0.46) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL11968369 0.96 ADORA2A (0.44) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL4224392 0.92 ADORA2A (0.53) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL2806340 0.90 ADORA2A (0.40) ADORA2AADORA3CDK1CDK5
SCHEMBL2806335 0.90 ADORA2A (0.40) ADORA2AADORA3CDK1CDK5
Trifluoroacetic Acid SCHEMBL589066 0.89 ADORA2A (0.50) ADORA2AADORA3ADORA1
SCHEMBL590477 0.89 ADORA2A (0.48) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL590478 0.89 ADORA2A (0.48) ADORA2AADORA3ADORA1CDK1CDK5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2044070-B1 PURINE DERIVATIVES AS A2A AGONISTS NOVARTIS AG (CH) 2012-08-22 EP claimed
US-8071565-B2 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2011-12-06 US claimed
EP-2044070-B1 PURINE DERIVATIVES AS A2A AGONISTS NOVARTIS AG (CH) 2012-08-22 EP disclosed
US-8071565-B2 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2011-12-06 US disclosed
US-8071565-B2 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2011-12-06 US disclosed
US-8071565-B2 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2011-12-06 US disclosed
US-20100240680-A1 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2010-09-23 US disclosed
US-20100240680-A1 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2010-09-23 US disclosed
US-20100240680-A1 Purine derivatives as a2a agonists NOVARTIS AG (CH) 2010-09-23 US disclosed
EP-1889846-A1 Purine derivatives as A2a agonists Novartis AG (CH) 2008-02-20 EP 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 (1 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-20100240680-A1 Purine derivatives as a2a agonists 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.