SCHEMBL589505

SCHEMBL589505

N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)C1

nearest known ligand 0.55

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 15/20 0.55
ADORA3 P0DMS8 7/20 0.49
ADORA1 P30542 1/20 0.49
CCNE2 O96020 1/20 0.45
CCNA2 P20248 1/20 0.45
CCNE1 P24864 1/20 0.45
CDK2 P24941 1/20 0.45
CCNA1 P78396 1/20 0.45
CDK1 P06493 1/20 0.42
CDK5 Q00535 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
SCHEMBL589506 1.00 ADORA2A (0.55) ADORA2AADORA3ADORA1CCNE2CCNA2
Trifluoroacetic Acid SCHEMBL591211 0.95 ADORA2A (0.51) ADORA2AADORA3ADORA1CCNE2CCNA2
SCHEMBL589460 0.94 ADORA2A (0.63) ADORA2AADORA3ADORA1CCNE2CCNA2
SCHEMBL3157159 0.94 ADORA2A (0.63) ADORA2AADORA3ADORA1CCNE2CCNA2
SCHEMBL589459 0.94 ADORA2A (0.63) ADORA2AADORA3ADORA1CCNE2CCNA2
SCHEMBL590506 0.90 ADORA2A (0.55) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL590505 0.90 ADORA2A (0.55) ADORA2AADORA3ADORA1CDK1CDK5
Trifluoroacetic Acid SCHEMBL3153802 0.89 ADORA2A (0.58) ADORA2AADORA3ADORA1CCNE2CCNA2
SCHEMBL591213 0.89 ADORA2A (0.45) ADORA2AADORA3ADORA1CCNE2CCNA2
SCHEMBL591212 0.89 ADORA2A (0.45) ADORA2AADORA3ADORA1CCNE2CCNA2

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 1/4885ADORA3 2/4885ADORA1 3/4885
US-20080207648-A1 Organic Compounds ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 2/4885

“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.