SCHEMBL239653

SCHEMBL239653

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H](COC)Cc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.36

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 9/20 0.36
ADORA1 P30542 3/20 0.36
CDK1 P06493 1/20 0.35
CDK5 Q00535 1/20 0.35
ADORA3 P0DMS8 2/20 0.34
HRH4 Q9H3N8 2/20 0.34
HRH3 Q9Y5N1 2/20 0.34
ADORA2B P29275 4/20 0.33

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
SCHEMBL242741 0.94 ADORA2A (0.42) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL241768 0.94 ADORA2A (0.42) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL243349 0.92 ADORA2A (0.36) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL243280 0.91 ADORA2A (0.39) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL243067 0.89 ADORA2A (0.38) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL294575 0.88 ADORA2A (0.36) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL244571 0.86 ADORA2A (0.42) ADORA2AADORA1ADORA3ADORA2B
Trifluoroacetic Acid SCHEMBL239651 0.86 ADORA2A (0.43) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL291810 0.85 ADORA2A (0.34) ADORA2AADORA1CDK1CDK5ADORA3
SCHEMBL244024 0.85 ADORA2A (0.34) ADORA2AADORA1CDK1CDK5ADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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 (2 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 2741/4885ADORA1 1271/4885CDK1 442/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA1 1271/4885CDK1 442/4885

“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.