SCHEMBL589291

SCHEMBL589291

NC1CCC(Nc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5ccnn5)[C@@H](O)[C@H]4O)c3n2)CC1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 12/20 0.58
CDK2 P24941 8/20 0.50
CDK1 P06493 7/20 0.50
CCNE1 P24864 7/20 0.50
CCNE2 O96020 4/20 0.50
CCNB2 O95067 3/20 0.50
CDK4 P11802 3/20 0.50
CCNB1 P14635 3/20 0.50
CCND1 P24385 3/20 0.50
CCNB3 Q8WWL7 3/20 0.50
FLT3 P36888 2/20 0.50
CCNA2 P20248 1/20 0.48
CCNA1 P78396 1/20 0.48
SRC P12931 1/20 0.46
PDGFRA P16234 1/20 0.46
ADORA3 P0DMS8 4/20 0.46

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
SCHEMBL591206 0.92 ADORA2A (0.60) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL591205 0.92 ADORA2A (0.60) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL3149729 0.92 ADORA2A (0.60) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL3144608 0.88 ADORA2A (0.59) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL589044 0.88 ADORA2A (0.59) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL589406 0.85 ADORA2A (0.59) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL4538993 0.85 ADORA2A (0.59) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL590773 0.84 ADORA3 (0.54) ADORA2AADORA3
SCHEMBL9062603 0.81 ADORA2A (0.74) ADORA2ACDK2CDK1CCNE1CCNE2
SCHEMBL9054280 0.81 ADORA2A (0.74) ADORA2ACDK2CDK1CCNE1CCNE2

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-8114877-B2 Antiinflammatory agnets; chronic obstructive pulmonary diseases NOVARTIS AG (CH) 2012-02-14 US disclosed
EP-2012759-B1 PURINE DERIVATIVES AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2010-03-10 EP disclosed
US-20090093633-A1 Organic Compounds NOVARTIS AG 2009-04-09 US disclosed
EP-1841768-B1 PURINE DERIVATIVES ACTING AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2008-11-12 EP disclosed
US-20080207648-A1 Organic Compounds NOVARTIS AG (CH) 2008-08-28 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-20090093633-A1 Organic Compounds ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885CDK2 1477/4885CDK1 887/4885
US-20080207648-A1 Organic Compounds ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885CDK2 1429/4885CDK1 1196/4885

“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.