SCHEMBL4560079

SCHEMBL4560079

COC(=O)Nc1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 5/20 0.43
ADORA1 P30542 5/20 0.43
ADORA3 P0DMS8 3/20 0.43
KCNH2 Q12809 2/20 0.43
ADORA2B P29275 2/20 0.43
TSHR P16473 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.40
LMNA P02545 1/20 0.38
P2RY14 Q15391 1/20 0.36
KDM4E B2RXH2 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
GUCY1A1 Q02108 2/20 0.35
GUCY1B1 Q02153 2/20 0.35
SLC16A3 O15427 1/20 0.35
SLC16A1 P53985 1/20 0.35
MCTS1 Q9ULC4 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC1 Q13547 1/20 0.34

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
SCHEMBL3437479 0.85 GUCY1B2 (0.44) ADORA2AADORA1ADORA3KCNH2ADORA2B
SCHEMBL4561937 0.85 KCNH2 (0.61) ADORA2AADORA1ADORA3KCNH2ADORA2B
SCHEMBL4560977 0.84 ADORA2A (0.51) ADORA2AADORA1ADORA3KCNH2ADORA2B
SCHEMBL17750911 0.82 KCNH2 (0.49) ADORA2AADORA1ADORA3KCNH2ADORA2B
SCHEMBL5019595 0.78 ADORA2A (0.50) ADORA2AADORA1ADORA3ADORA2BL3MBTL1
SCHEMBL5019563 0.78 ADORA2A (0.52) ADORA2AADORA1ADORA3ADORA2BL3MBTL1
SCHEMBL4562295 0.77 ADORA2A (0.45) ADORA2AADORA1ADORA3KCNH2ADORA2B
SCHEMBL4562296 0.77 ADORA2A (0.45) ADORA2AADORA1ADORA3KCNH2ADORA2B
SCHEMBL4562319 0.77 ADORA2A (0.50) ADORA2AADORA1ADORA3ADORA2BL3MBTL1
SCHEMBL3437477 0.76 GUCY1B2 (0.45) ADORA2AADORA1ADORA3KCNH2ADORA2B

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.