SCHEMBL1069909

SCHEMBL1069909

CCCCn1c(=O)n(CCCc2nc(Cc3cccc(C(F)(F)F)c3)no2)c(=O)c2[nH]c(Cl)nc21

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 12/20 0.48
ADORA3 P0DMS8 7/20 0.48
ADORA1 P30542 7/20 0.48
ADORA2A P29274 6/20 0.48
PLK4 O00444 1/20 0.45
CDK2 P24941 1/20 0.45
IRAK1 P51617 1/20 0.45
RPS6KA3 P51812 1/20 0.45
PLK3 Q9H4B4 1/20 0.45
CSNK1G3 Q9Y6M4 1/20 0.45
MEN1 O00255 5/20 0.43
KMT2A Q03164 5/20 0.43
HTT P42858 1/20 0.41
ALDH1A1 P00352 1/20 0.41

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
SCHEMBL837593 0.94 ADORA2B (0.48) ADORA2BADORA3ADORA1ADORA2APLK4
SCHEMBL875602 0.91 ADORA2B (0.46) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL837053 0.90 ADORA2B (0.46) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL1071547 0.90 ADORA2B (0.46) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL835691 0.88 ADORA2B (0.45) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL836765 0.88 ADORA2B (0.41) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL836483 0.88 ADORA2A (0.49) ADORA2BADORA3ADORA1ADORA2AMEN1
SCHEMBL835737 0.87 ADORA2B (0.45) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL834520 0.86 ADORA2B (0.44) ADORA2BADORA3ADORA1ADORA2A
SCHEMBL1068579 0.86 ADORA2B (0.42) ADORA2BADORA3ADORA1ADORA2AMEN1

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 8 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-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

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 94/4885ADORA3 57/4885ADORA1 29/4885
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, GPR88, XDH ADORA2B 97/4885ADORA3 35/4885ADORA1 24/4885
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS XDH, GPR84, GPR88 ADORA2B 111/4885ADORA3 61/4885ADORA1 32/4885

“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.