SCHEMBL4562589

SCHEMBL4562589

Nc1cccc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)n1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 11/20 0.49
ADORA1 P30542 11/20 0.49
ADORA3 P0DMS8 5/20 0.49
ADORA2B P29275 5/20 0.49
GUCY1B2 O75343 2/20 0.42
GUCY1A2 P33402 2/20 0.42
GUCY1A1 Q02108 2/20 0.42
GUCY1B1 Q02153 2/20 0.42
OPRK1 P41145 1/20 0.42
ALDH1A1 P00352 2/20 0.38
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
HTT P42858 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37

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
SCHEMBL5019688 0.92 ADORA2A (0.49) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL4562728 0.88 ADORA2A (0.45) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL5019689 0.87 ADORA2A (0.48) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL4562319 0.87 ADORA2A (0.50) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL5019563 0.86 ADORA2A (0.52) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL5019580 0.85 ADORA2A (0.48) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL5019595 0.84 ADORA2A (0.50) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL4560977 0.83 ADORA2A (0.51) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL5019575 0.82 ADORA2A (0.48) ADORA2AADORA1ADORA3ADORA2BGUCY1B2
SCHEMBL5019647 0.82 ADORA2A (0.46) ADORA2AADORA1ADORA3ADORA2BGUCY1B2

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-20170112845-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2017-04-27 US disclosed
US-20170112845-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2017-04-27 US disclosed
US-20170112845-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2017-04-27 US disclosed
EP-2637659-B1 SGC STIMULATORS IRONWOOD PHARMACEUTICALS INC (US) 2016-05-18 EP disclosed
EP-2637659-B1 SGC STIMULATORS IRONWOOD PHARMACEUTICALS INC (US) 2016-05-18 EP disclosed
US-20150250795-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2015-09-10 US disclosed
US-20150250795-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2015-09-10 US disclosed
US-20150250795-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2015-09-10 US disclosed
US-9061030-B2 sGC stimulators IRONWOOD PHARMACEUTICALS, INC. (US) 2015-06-23 US disclosed
US-9061030-B2 sGC stimulators IRONWOOD PHARMACEUTICALS, INC. (US) 2015-06-23 US disclosed
US-9061030-B2 sGC stimulators IRONWOOD PHARMACEUTICALS, INC. (US) 2015-06-23 US disclosed
US-20140088071-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2014-03-27 US disclosed
US-20140088071-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2014-03-27 US disclosed
US-20140088071-A1 sGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2014-03-27 US disclosed
EP-2637659-A1 SGC STIMULATORS Ironwood Pharmaceuticals, Inc. (US) 2013-09-18 EP disclosed
WO-2012064559-A1 SGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2012-05-18 WO disclosed
WO-2012064559-A1 SGC STIMULATORS IRONWOOD PHARMACEUTICALS, INC. (US) 2012-05-18 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-20150250795-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ADORA2A 1750/4885ADORA1 1980/4885ADORA3 2854/4885
US-20140088071-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ADORA2A 1536/4885ADORA1 1758/4885ADORA3 2643/4885
US-20170112845-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ADORA2A 1750/4885ADORA1 1980/4885ADORA3 2854/4885

“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.