SCHEMBL1402014

SCHEMBL1402014

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NC4CCC(N)CC4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.64

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 13/20 0.64
ADORA3 P0DMS8 8/20 0.64
CDK2 P24941 6/20 0.46
CCNE1 P24864 5/20 0.46
CCNE2 O96020 4/20 0.46
CCNB2 O95067 3/20 0.46
CDK1 P06493 3/20 0.46
CDK4 P11802 3/20 0.46
CCNB1 P14635 3/20 0.46
CCND1 P24385 3/20 0.46
CCNB3 Q8WWL7 3/20 0.46
PDGFRA P16234 2/20 0.43
FLT3 P36888 2/20 0.43
ADORA1 P30542 1/20 0.42
CCNA2 P20248 1/20 0.42
CCNA1 P78396 1/20 0.42

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
Trifluoroacetic Acid SCHEMBL4109963 0.86 ADORA2A (0.50) ADORA2AADORA3CDK2CCNE1CCNE2
SCHEMBL239273 0.83 ADORA2A (0.65) ADORA2AADORA3ADORA1
Trifluoroacetic Acid SCHEMBL1402058 0.82 ADORA2A (0.50) ADORA2AADORA3CDK2CCNE1CCNE2
Trifluoroacetic Acid SCHEMBL1402000 0.82 ADORA2A (0.66) ADORA2AADORA3CDK2CCNE1CCNE2
Hydrochloric Acid SCHEMBL2883276 0.81 ADORA2A (0.57) ADORA2AADORA3CDK2CCNE1CCNE2
SCHEMBL590460 0.80 ADORA2A (0.55) ADORA2AADORA3CDK2CCNE1CCNE2
SCHEMBL1402070 0.80 ADORA2A (0.71) ADORA2AADORA3ADORA1
Trifluoroacetic Acid SCHEMBL4110783 0.79 ADORA2A (0.63) ADORA2AADORA3CDK2CCNE1CCNE2
SCHEMBL10156293 0.79 ADORA2A (0.58) ADORA2AADORA3ADORA1
SCHEMBL10155748 0.79 ADORA2A (0.58) 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 3/4885CDK2 1405/4885
US-20090105476-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885CDK2 761/4885

“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.