SCHEMBL5019629

SCHEMBL5019629

Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1ccccn1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 1/20 0.43
ADORA1 P30542 1/20 0.43
ALDH1A1 P00352 4/20 0.40
NPC1 O15118 3/20 0.40
RAB9A P51151 3/20 0.40
L3MBTL1 Q9Y468 3/20 0.40
HTT P42858 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.39
MAPT P10636 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
MEN1 O00255 3/20 0.36
KMT2A Q03164 3/20 0.36
GUCY1B2 O75343 2/20 0.36
GUCY1A2 P33402 2/20 0.36
GUCY1A1 Q02108 2/20 0.36
GUCY1B1 Q02153 2/20 0.36
OPRK1 P41145 1/20 0.36
TGFBR1 P36897 1/20 0.36
TGFBR2 P37173 1/20 0.36
DCTPP1 Q9H773 1/20 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
SCHEMBL5019633 0.96 NPC1 (0.43) ADORA2AADORA1ALDH1A1NPC1RAB9A
SCHEMBL5019586 0.91 GUCY1B2 (0.39) ADORA2AADORA1ALDH1A1L3MBTL1MAPT
SCHEMBL5019576 0.89 MAPT (0.41) ADORA2AADORA1ALDH1A1L3MBTL1MAPT
SCHEMBL5019581 0.88 NPC1 (0.50) ADORA2AADORA1ALDH1A1NPC1RAB9A
SCHEMBL5019554 0.88 NPC1 (0.42) ADORA2AADORA1NPC1RAB9AL3MBTL1
SCHEMBL4562184 0.87 GUCY1B2 (0.38) ADORA2AADORA1MAPTNPSR1MEN1
SCHEMBL5019548 0.86 NPC1 (0.40) ADORA2AADORA1NPC1RAB9AL3MBTL1
SCHEMBL5019550 0.86 GUCY1B2 (0.40) ADORA2AADORA1MAPTNPSR1MEN1
SCHEMBL4561518 0.85 MAPT (0.39) ADORA2AADORA1MAPTNPSR1MEN1
SCHEMBL5019596 0.85 ADORA2A (0.48) ADORA2AADORA1ALDH1A1NPC1RAB9A

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 10 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
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-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
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 1980/4885ALDH1A1 1239/4885
US-20140088071-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ADORA2A 1536/4885ADORA1 1758/4885ALDH1A1 1223/4885
US-20170112845-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ADORA2A 1750/4885ADORA1 1980/4885ALDH1A1 1239/4885

“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.