SCHEMBL1402089

SCHEMBL1402089

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.36

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 4/20 0.36
ADORA3 P0DMS8 3/20 0.36
ADORA1 P30542 2/20 0.34
EGFR P00533 5/20 0.32
TMIGD3 P0DMS9 1/20 0.31
HTR2C P28335 1/20 0.31
HTR2B P41595 1/20 0.31

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
SCHEMBL4120011 0.92 ADORA2A (0.39) ADORA2AADORA3ADORA1
SCHEMBL1402086 0.91 ADORA2A (0.31) ADORA2A
SCHEMBL2091171 0.91 ADORA2A (0.31) ADORA2A
SCHEMBL241436 0.89 ADORA2A (0.41) ADORA2AADORA3ADORA1
SCHEMBL1402056 0.89 ADORA2A (0.38) ADORA2AADORA3
SCHEMBL4121510 0.88 ADORA2A (0.37) ADORA2AADORA3ADORA1
SCHEMBL1402138 0.87 CDK1 (0.33) ADORA2AADORA3
SCHEMBL1402023 0.87 ADORA2A (0.38) ADORA2AADORA3ADORA1TMIGD3HTR2C
SCHEMBL4110918 0.87 ADORA2A (0.37) ADORA2AADORA3ADORA1
SCHEMBL4125460 0.87 CDK1 (0.32) ADORA2AADORA3ADORA1

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
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
EP-2292619-A1 Purine derivatives for use as adenonsin A-2A receptor agonists Novartis AG (CH) 2011-03-09 EP 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 (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-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 2/4885
US-20090105476-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885ADORA1 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.