SCHEMBL3322870

SCHEMBL3322870

Nc1nc(NCCC2CC2)nc2c1nc(Br)n2C1CCCCO1

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 7/20 0.43
ADORA2B P29275 6/20 0.43
ADORA1 P30542 6/20 0.37
TMIGD3 P0DMS9 3/20 0.37
ADORA3 P0DMS8 3/20 0.35
FLT3 P36888 2/20 0.34
PDE8B O95263 3/20 0.33
ALDH1A1 P00352 1/20 0.31
LMNA P02545 1/20 0.31
POLB P06746 1/20 0.31

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
SCHEMBL30731519 0.86 ADORA2A (0.45) ADORA2AADORA2BADORA1TMIGD3ADORA3
SCHEMBL4136764 0.86 ALDH1A1 (0.42) ADORA2AADORA2BADORA1TMIGD3ADORA3
SCHEMBL3324519 0.86 ADORA2A (0.45) ADORA2AADORA2BADORA1TMIGD3ADORA3
SCHEMBL2200724 0.85 ADORA2A (0.41) ADORA2AADORA2BFLT3PDE8BALDH1A1
SCHEMBL2199789 0.79 ADORA2A (0.44) ADORA2AADORA2BADORA1ADORA3
SCHEMBL4553782 0.79 ADORA2A (0.44) ADORA2AADORA2BADORA1ADORA3
SCHEMBL12157667 0.79 ADORA2A (0.58) ADORA2AADORA2BADORA1ADORA3FLT3
SCHEMBL1848717 0.79 ADORA2A (0.35) ADORA2AADORA2BADORA1TMIGD3ADORA3
SCHEMBL3378114 0.79 ADORA2A (0.35) ADORA2AADORA2BADORA1TMIGD3ADORA3
SCHEMBL16882930 0.79 ADORA2A (0.35) ADORA2AADORA2BADORA1TMIGD3ADORA3

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 14 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-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

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 494/4885ADORA1 694/4885
US-20090131458-A1 Compounds LTC4S, LTB4R2, LTB4R ADORA2A 907/4885ADORA2B 494/4885ADORA1 694/4885
US-20100120799-A1 PURINE DERIVATIVES AS IMMUNOMODULATORS LTC4S, STING1, LTB4R2 ADORA2A 54/4885ADORA2B 33/4885ADORA1 39/4885
US-20110269781-A1 COMPOUNDS LTC4S, LTB4R2, LTB4R ADORA2A 907/4885ADORA2B 494/4885ADORA1 694/4885

“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.