SCHEMBL836853

SCHEMBL836853

C=CCn1c(Cl)nc2[nH]c(=O)n(CCCCC(=O)OCC)c(=O)c21

nearest known ligand 0.43

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TNF P01375 11/20 0.43
TPH1 P17752 1/20 0.38
TPH2 Q8IWU9 1/20 0.38
ALDH1A1 P00352 3/20 0.37
KDM4E B2RXH2 2/20 0.37
ABL1 P00519 1/20 0.37
RIN1 Q13671 1/20 0.37
HTT P42858 1/20 0.36
FAAH O00519 3/20 0.36

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
SCHEMBL837445 0.97 TNF (0.46) TNFTPH1TPH2ALDH1A1KDM4E
SCHEMBL837200 0.83 ADORA2B (0.45) ALDH1A1KDM4EHTT
SCHEMBL3177873 0.74 USP2 (0.47) ALDH1A1HTT
SCHEMBL7259195 0.68 TNF (0.46) TNFFAAH
SCHEMBL837428 0.66 MEN1 (0.55) ALDH1A1KDM4EHTT
SCHEMBL3121131 0.66 MEN1 (0.54) ALDH1A1KDM4EHTT
SCHEMBL835360 0.65 TSHR (0.52) ALDH1A1KDM4EHTT
SCHEMBL7649673 0.65 HSD17B10 (0.67) TNFALDH1A1KDM4E
SCHEMBL7648336 0.65 HSD17B10 (0.67) TNFALDH1A1KDM4E
SCHEMBL837068 0.65 TNF (0.48) TNF

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 18 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
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-1912992-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SmithKline Beecham Corporation (US) 2008-04-23 EP disclosed
EP-1912991-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SmithKline Beecham Corporation (US) 2008-04-23 EP disclosed
WO-2007017262-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2007-02-15 WO disclosed
WO-2007017261-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 TNF 2918/4885TPH1 648/4885TPH2 801/4885
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, GPR88, XDH TNF 3472/4885TPH1 901/4885TPH2 1041/4885
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS XDH, GPR84, GPR88 TNF 3043/4885TPH1 832/4885TPH2 1003/4885

“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.