SCHEMBL837398

SCHEMBL837398

CCCCCn1c(=O)n(CCCCC(=O)O)c(=O)c2[nH]c(Cl)nc21

nearest known ligand 0.68

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 5/20 0.52
ADORA1 P30542 5/20 0.52
ADORA2A P29274 3/20 0.49
ADORA3 P0DMS8 2/20 0.49
PDE4A P27815 2/20 0.46
PDE4B Q07343 2/20 0.46
PDE4C Q08493 2/20 0.46
PDE4D Q08499 2/20 0.46
ALDH1A1 P00352 1/20 0.46
CYP1A2 P05177 1/20 0.46
CYP2C19 P33261 1/20 0.46
SIRT1 Q96EB6 1/20 0.45
SIRT3 Q9NTG7 1/20 0.45
SIRT5 Q9NXA8 1/20 0.45

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
SCHEMBL837990 0.98 ADORA2B (0.52) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL3123746 0.98 ADORA2B (0.52) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL836803 0.93 ADORA2B (0.49) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL14618819 0.88 PDE4A (0.57) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL3118639 0.88 ADORA2B (0.47) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL836750 0.87 ADORA1 (0.48) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL3119443 0.87 SIRT1 (0.54) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL13247897 0.87 ADORA1 (0.50) ADORA2BADORA1ADORA2AADORA3
SCHEMBL3120638 0.86 ADORA2B (0.49) ADORA2BADORA1ADORA2AADORA3PDE4A
SCHEMBL7031457 0.86 SIRT1 (0.55) ADORA2BADORA1ADORA2AADORA3PDE4A

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2272848-B1 Xanthine derivatives as selective HM74A agonists GLAXOSMITHKLINE LLC (US) 2012-12-26 EP disclosed
US-8143264-B2 Xanthine derivatives as selective HM74A agonists GLAXOSMITHKLINE LLC (US) 2012-03-27 US disclosed
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GLAXOSMITHKLINE LLC 2011-10-20 US disclosed
EP-2272848-A1 Xanthine derivatives as selective HM74A agonists Glaxosmithkline LLC (US) 2011-01-12 EP disclosed
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION 2010-07-15 US disclosed
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION 2010-07-15 US disclosed
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION 2010-07-15 US disclosed
US-20100168122-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2010-07-01 US disclosed
EP-1912991-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SmithKline Beecham Corporation (US) 2008-04-23 EP disclosed
EP-1912992-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SmithKline Beecham Corporation (US) 2008-04-23 EP disclosed
WO-2007017261-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2007-02-15 WO disclosed
WO-2007017262-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2007-02-15 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 (3 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-20100168122-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, XDH, GPR88 ADORA2B 94/4885ADORA1 29/4885ADORA2A 16/4885
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, GPR88, XDH ADORA2B 97/4885ADORA1 24/4885ADORA2A 11/4885
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS XDH, GPR84, GPR88 ADORA2B 111/4885ADORA1 32/4885ADORA2A 17/4885

“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.