SCHEMBL242558

SCHEMBL242558

Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1OC(=O)C(F)(F)F

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 10/20 0.49
ADORA2A P29274 4/20 0.49
ADORA1 P30542 4/20 0.49
HSP90B1 P14625 3/20 0.46
HSP90AA1 P07900 2/20 0.46
AHCY P23526 2/20 0.44
PDE4D Q08499 2/20 0.43
PDE3A Q14432 2/20 0.43
PNP P00491 1/20 0.43
LMNA P02545 1/20 0.43
TP53 P04637 1/20 0.43
HTT P42858 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
RXFP1 Q9HBX9 1/20 0.43
NT5E P21589 2/20 0.43
CD99 P14209 1/20 0.43
PDE2A O00408 1/20 0.43
ADRA1A P35348 1/20 0.43
TMEM97 Q5BJF2 1/20 0.43
SIGMAR1 Q99720 1/20 0.43

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
SCHEMBL5201758 1.00 ADORA3 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL293708 1.00 ADORA3 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL293709 0.92 ADORA3 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL5201762 0.92 ADORA3 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL242559 0.92 ADORA3 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL1412148 0.91 LMNA (0.40) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL241442 0.91 LMNA (0.40) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL1401957 0.84 ADORA3 (0.43) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
Trifluoroacetic Acid SCHEMBL242557 0.84 AHCY (0.56) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
Trifluoroacetic Acid SCHEMBL293707 0.84 AHCY (0.56) ADORA3ADORA2AADORA1HSP90B1HSP90AA1

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
EP-2322525-B1 Purine derivatives for use as adenosin A2A receptor agonists NOVARTIS AG (CH) 2013-09-18 EP disclosed
US-8318750-B2 Organic compounds NOVARTIS AG (NL) 2012-11-27 US disclosed
US-8258141-B2 Organic compounds NOVARTIS AG (CH) 2012-09-04 US disclosed
EP-1805181-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A-2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-08-29 EP disclosed
US-8163754-B2 inflammatory or obstructive airways diseases; in combination with an antiinflammatory, bronchodilatory, antihistamine or anti-tussive; N-[4-(6-Amino-2-phenethylamino-purin-9-yl)-2,3-dihydroxy-cyclopentyl]-propionamide NOVARTIS AG (CH) 2012-04-24 US disclosed
US-20120004212-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
US-20120004247-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
EP-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 EP disclosed
EP-2292619-A1 Purine derivatives for use as adenonsin A-2A receptor agonists Novartis AG (CH) 2011-03-09 EP disclosed
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 US disclosed
US-20090105476-A1 Organic Compounds NOVARTIS AG 2009-04-23 US disclosed
US-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists NOVARTIS AG (CH) 2008-08-21 US 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 (5 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-20100286126-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA3 795/4885ADORA2A 2741/4885ADORA1 1271/4885
US-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists ADORA2A, ADORA1, ADORA3 ADORA3 3/4885ADORA2A 1/4885ADORA1 2/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA3 795/4885ADORA2A 2741/4885ADORA1 1271/4885
US-20090105476-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA3 795/4885ADORA2A 2741/4885ADORA1 1271/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA3 795/4885ADORA2A 2741/4885ADORA1 1271/4885

“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.