SCHEMBL242859

SCHEMBL242859

C[C@@H](OCc1ccccc1)C(=O)N[C@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.45

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 12/20 0.45
ADORA3 P0DMS8 8/20 0.41
NT5E P21589 3/20 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
SCHEMBL242860 1.00 ADORA2A (0.45) ADORA2AADORA3NT5E
Acetic Acid SCHEMBL243164 0.98 ADORA2A (0.44) ADORA2AADORA3NT5E
SCHEMBL293370 0.88 ADORA2A (0.57) ADORA2AADORA3NT5E
SCHEMBL242564 0.88 ADORA2A (0.57) ADORA2AADORA3NT5E
SCHEMBL293369 0.88 ADORA2A (0.57) ADORA2AADORA3NT5E
SCHEMBL242565 0.88 ADORA2A (0.57) ADORA2AADORA3NT5E
SCHEMBL243165 0.87 ADORA2A (0.40) ADORA2AADORA3NT5E
SCHEMBL242835 0.84 LMNA (0.42) ADORA2AADORA3
SCHEMBL1412185 0.79 ADORA3 (0.44) ADORA2AADORA3
SCHEMBL1412184 0.79 ADORA3 (0.44) ADORA2AADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 EP 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
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 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 (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-20100286126-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885NT5E 4750/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885NT5E 4750/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885NT5E 4750/4885

“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.