SCHEMBL1402138

SCHEMBL1402138

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(C)(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CDK1 P06493 2/20 0.33
CDK5 Q00535 1/20 0.33
ADORA2A P29274 9/20 0.32
HRH4 Q9H3N8 3/20 0.32
HRH3 Q9Y5N1 3/20 0.32
ADORA3 P0DMS8 2/20 0.31
CNR2 P34972 1/20 0.30

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
SCHEMBL1402056 0.91 ADORA2A (0.38) CDK1CDK5ADORA2AADORA3
SCHEMBL241436 0.91 ADORA2A (0.41) ADORA2AADORA3
SCHEMBL1402086 0.90 ADORA2A (0.31) CDK1CDK5ADORA2AHRH4HRH3
SCHEMBL2091171 0.90 ADORA2A (0.31) CDK1CDK5ADORA2AHRH4HRH3
SCHEMBL4130855 0.89 CCNC (0.30) CNR2
SCHEMBL1402067 0.89 ADORA2A (0.38) CDK1CDK5ADORA2AADORA3
SCHEMBL4125460 0.89 CDK1 (0.32) CDK1CDK5ADORA2AADORA3
SCHEMBL4129320 0.88 ADORA2A (0.40) ADORA2AADORA3
SCHEMBL4120011 0.88 ADORA2A (0.39) CDK1CDK5ADORA2AADORA3
SCHEMBL4123170 0.88 ADORA2A (0.33) CDK1CDK5ADORA2AADORA3

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 CDK1 1506/4885CDK5 2922/4885ADORA2A 1/4885
US-20090105476-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 CDK1 442/4885CDK5 2869/4885ADORA2A 2741/4885

“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.