SCHEMBL239985

SCHEMBL239985

O=C(CO)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.60

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 4/20 0.60
ADORA2A P29274 11/20 0.51
ADORA3 P0DMS8 6/20 0.47

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
SCHEMBL1833743 0.93 ADORA1 (0.58) ADORA1ADORA2AADORA3
SCHEMBL10159232 0.91 ADORA2A (0.51) ADORA1ADORA2AADORA3
SCHEMBL3009101 0.91 ADORA2A (0.51) ADORA1ADORA2AADORA3
Trifluoroacetic Acid SCHEMBL1412047 0.90 ADORA1 (0.55) ADORA1ADORA2AADORA3
SCHEMBL242543 0.90 ADORA1 (0.55) ADORA1ADORA2AADORA3
SCHEMBL1412293 0.89 ADORA1 (0.54) ADORA1ADORA2AADORA3
SCHEMBL1412130 0.89 ADORA2A (0.57) ADORA1ADORA2AADORA3
SCHEMBL10194595 0.88 ADORA2A (0.49) ADORA1ADORA2AADORA3
SCHEMBL1412318 0.86 ADORA2A (0.49) ADORA1ADORA2AADORA3
SCHEMBL10159281 0.86 ADORA2A (0.48) ADORA1ADORA2AADORA3

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-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
US-8193164-B2 Organic compounds NOVARTIS AG (CH) 2012-06-05 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-2018388-B9 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2011-10-05 EP disclosed
EP-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 EP disclosed
EP-2018388-B1 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2011-03-16 EP disclosed
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 US disclosed
US-20100190784-A1 Organic Compounds NOVARTIS AG 2010-07-29 US disclosed
US-20090181934-A1 Organic Compounds NOVARTIS AG 2009-07-16 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 ADORA1 1271/4885ADORA2A 2741/4885ADORA3 795/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA1 1271/4885ADORA2A 2741/4885ADORA3 795/4885
US-20100190784-A1 Organic Compounds CYP1B1, POLR2A, CYP1A1 ADORA1 697/4885ADORA2A 1137/4885ADORA3 1044/4885
US-20090181934-A1 Organic Compounds LTB4R2, LTA4H, LTB4R ADORA1 64/4885ADORA2A 28/4885ADORA3 43/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA1 1271/4885ADORA2A 2741/4885ADORA3 795/4885

“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.