SCHEMBL836319

SCHEMBL836319

CCCCn1c(=O)n(CCCCC#N)c(=O)c2[nH]c(Cl)nc21

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 1/20 0.46
PDE4B Q07343 1/20 0.46
PDE4C Q08493 1/20 0.46
PDE4D Q08499 1/20 0.46
SIRT1 Q96EB6 1/20 0.45
SIRT3 Q9NTG7 1/20 0.45
SIRT5 Q9NXA8 1/20 0.45
ADORA1 P30542 3/20 0.45
ADORA3 P0DMS8 1/20 0.45
ADORA2A P29274 1/20 0.45
ADORA2B P29275 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
SCHEMBL836548 0.98 ADORA2B (0.46) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL836838 0.96 PDE4A (0.46) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL3119443 0.90 SIRT1 (0.54) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL13247926 0.89 ADORA2B (0.53) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL13247927 0.89 ADORA2B (0.53) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL7031457 0.89 SIRT1 (0.55) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL3185760 0.88 ADORA2A (0.51) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL13248107 0.84 PDE4A (0.45) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL3121598 0.84 ADORA1 (0.53) PDE4APDE4BPDE4CPDE4DSIRT1
SCHEMBL3177969 0.84 PDE1A (0.46) PDE4APDE4BPDE4CPDE4DADORA2A

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 17 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-8143264-B2 Xanthine derivatives as selective HM74A agonists GLAXOSMITHKLINE LLC (US) 2012-03-27 US 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
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
US-20100168122-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2010-07-01 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 PDE4A 345/4885PDE4B 645/4885PDE4C 795/4885
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, GPR88, XDH PDE4A 222/4885PDE4B 457/4885PDE4C 547/4885
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS XDH, GPR84, GPR88 PDE4A 315/4885PDE4B 578/4885PDE4C 782/4885

“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.