SCHEMBL589489

SCHEMBL589489

O=C(NCCNC(=O)C(F)(F)F)N[C@@H]1CCN(c2ccccn2)C1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.54
CA1 P00915 6/20 0.54
CA2 P00918 6/20 0.54
CA4 P22748 6/20 0.54
CA7 P43166 6/20 0.54
CA9 Q16790 6/20 0.54
TRPV1 Q8NER1 2/20 0.47
HMOX1 P09601 1/20 0.47
TRPM8 Q7Z2W7 1/20 0.47
DPP4 P27487 1/20 0.44
DPP8 Q6V1X1 1/20 0.44
DPP9 Q86TI2 1/20 0.44
DPP7 Q9UHL4 1/20 0.44
ALDH1A1 P00352 2/20 0.43
USP30 Q70CQ3 1/20 0.43
DRD2 P14416 1/20 0.43
CCNC P24863 1/20 0.43
CDK8 P49336 1/20 0.43
MTNR1A P48039 1/20 0.42
MTNR1B P49286 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
SCHEMBL5188480 1.00 CA12 (0.54) CA12CA1CA2CA4CA7
SCHEMBL3144590 1.00 CA12 (0.54) CA12CA1CA2CA4CA7
Trifluoroacetic Acid SCHEMBL589490 0.87 CA12 (0.54) CA12CA1CA2CA4CA7
Trifluoroacetic Acid SCHEMBL3144597 0.87 CA12 (0.54) CA12CA1CA2CA4CA7
SCHEMBL1908653 0.86 CA12 (0.57) CA12CA1CA2CA4CA7
SCHEMBL1908761 0.86 CA12 (0.57) CA12CA1CA2CA4CA7
SCHEMBL1402008 0.85 CA12 (0.60) CA12CA1CA2CA4CA7
SCHEMBL1401981 0.85 CA12 (0.60) CA12CA1CA2CA4CA7
SCHEMBL1401978 0.85 CA12 (0.60) CA12CA1CA2CA4CA7
Trifluoroacetic Acid SCHEMBL3144586 0.83 CA12 (0.54) CA12CA1CA2CA4CA7

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 10 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-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-20090105476-A1 Organic Compounds NOVARTIS AG 2009-04-23 US 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
US-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists NOVARTIS AG (CH) 2008-08-21 US disclosed
EP-1841768-A1 PURINE DERIVATIVES ACTING AS A2A RECEPTOR AGONISTS Novartis AG (CH) 2007-10-10 EP disclosed
WO-2006074925-A1 PURINE DERIVATIVES ACTING AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2006-07-20 WO 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 (4 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 CA12 2195/4885CA1 1723/4885CA2 1325/4885
US-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists ADORA2A, ADORA1, ADORA3 CA12 4138/4885CA1 4030/4885CA2 1804/4885
US-20090105476-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 CA12 1400/4885CA1 3204/4885CA2 2138/4885
US-20080207648-A1 Organic Compounds ADORA2A, ADORA1, ADORA3 CA12 1617/4885CA1 1669/4885CA2 593/4885

“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.