SCHEMBL2199490

SCHEMBL2199490

Nc1nc(OCC2CCCCC2)nc2c1nc(Br)n2C1CCCCO1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 10/20 0.46
ADORA2B P29275 8/20 0.46
ADORA3 P0DMS8 4/20 0.40
ADORA1 P30542 3/20 0.40
TLR7 Q9NYK1 2/20 0.35
HSPA5 P11021 1/20 0.34
CCNA2 P20248 1/20 0.33
CDK2 P24941 1/20 0.33
CCNA1 P78396 1/20 0.33
PDE8B O95263 1/20 0.32
TP53 P04637 1/20 0.32
CYP2C9 P11712 1/20 0.32
NFKB1 P19838 1/20 0.32
MAPK1 P28482 1/20 0.32
HSD17B10 Q99714 1/20 0.32

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
SCHEMBL12726866 0.94 TLR7 (0.41) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL12157657 0.89 PDE8B (0.38) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL2199473 0.88 PDE8B (0.39) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL4554123 0.88 PDE8B (0.39) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL2199789 0.86 ADORA2A (0.44) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL4553782 0.86 ADORA2A (0.44) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL2198172 0.85 ADORA2A (0.44) ADORA2AADORA2BADORA3TLR7HSPA5
SCHEMBL31124752 0.85 ADORA2A (0.41) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL2198592 0.84 TLR7 (0.41) ADORA2AADORA2BADORA3ADORA1TLR7
SCHEMBL565854 0.84 ADORA2A (0.42) ADORA2AADORA2BADORA3ADORA1TLR7

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
US-20120283438-A1 COMPOUNDS GLAXOSMITHKLINE LLC (US) 2012-11-08 US disclosed
US-20120283438-A1 COMPOUNDS GLAXOSMITHKLINE LLC (US) 2012-11-08 US disclosed
US-20120283438-A1 COMPOUNDS GLAXOSMITHKLINE LLC (US) 2012-11-08 US disclosed
US-20110269781-A1 COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-11-03 US disclosed
US-20110269781-A1 COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-11-03 US disclosed
US-20110269781-A1 COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-11-03 US disclosed
US-7977344-B2 Compounds GLAXOSMITHKLINE LLC (US) 2011-07-12 US disclosed
US-7977344-B2 Compounds GLAXOSMITHKLINE LLC (US) 2011-07-12 US disclosed
US-7977344-B2 Compounds GLAXOSMITHKLINE LLC (US) 2011-07-12 US disclosed
EP-2125792-B1 PURINE DERIVATIVES AS IMMUNOMODULATORS GLAXOSMITHKLINE LLC (US) 2010-12-01 EP disclosed
US-20100120799-A1 PURINE DERIVATIVES AS IMMUNOMODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2010-05-13 US disclosed
US-20100120799-A1 PURINE DERIVATIVES AS IMMUNOMODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2010-05-13 US disclosed
US-20100120799-A1 PURINE DERIVATIVES AS IMMUNOMODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2010-05-13 US disclosed
US-20090131458-A1 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-05-21 US disclosed
US-20090131458-A1 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-05-21 US disclosed
US-20090131458-A1 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-05-21 US disclosed
WO-2008101867-A1 PURINE DERIVATIVES AS IMMUNOMODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2008-08-28 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-20120283438-A1 COMPOUNDS LTC4S, LTB4R2, LTB4R ADORA2A 907/4885ADORA2B 494/4885ADORA3 641/4885
US-20090131458-A1 Compounds LTC4S, LTB4R2, LTB4R ADORA2A 907/4885ADORA2B 494/4885ADORA3 641/4885
US-20100120799-A1 PURINE DERIVATIVES AS IMMUNOMODULATORS LTC4S, STING1, LTB4R2 ADORA2A 54/4885ADORA2B 33/4885ADORA3 81/4885
US-20110269781-A1 COMPOUNDS LTC4S, LTB4R2, LTB4R ADORA2A 907/4885ADORA2B 494/4885ADORA3 641/4885

“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.