SCHEMBL5019574

SCHEMBL5019574

Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1ncccn1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.49
NPC1 O15118 3/20 0.49
RAB9A P51151 3/20 0.49
L3MBTL1 Q9Y468 3/20 0.49
HTT P42858 1/20 0.49
ADORA2A P29274 1/20 0.48
ADORA1 P30542 1/20 0.48
GUCY1B2 O75343 2/20 0.43
GUCY1A2 P33402 2/20 0.43
GUCY1A1 Q02108 2/20 0.43
GUCY1B1 Q02153 2/20 0.43
OPRK1 P41145 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
POLB P06746 2/20 0.40
KDM4E B2RXH2 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
BUB1 O43683 1/20 0.40
FFAR1 O14842 2/20 0.39

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
SCHEMBL5019581 0.93 NPC1 (0.50) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL5019571 0.90 ALDH1A1 (0.52) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL5019596 0.90 ADORA2A (0.48) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL4560662 0.87 NPC1 (0.43) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL15627123 0.87 NPC1 (0.49) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL5019631 0.85 GUCY1B2 (0.48) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL4561929 0.85 GUCY1B2 (0.54) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL5019633 0.85 NPC1 (0.43) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL5019689 0.85 ADORA2A (0.48) ALDH1A1NPC1RAB9AL3MBTL1HTT
SCHEMBL4562514 0.85 NPC1 (0.43) ALDH1A1NPC1RAB9AL3MBTL1HTT

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 ALDH1A1 1239/4885NPC1 2967/4885RAB9A 2039/4885
US-20140088071-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ALDH1A1 1223/4885NPC1 3154/4885RAB9A 2122/4885
US-20170112845-A1 sGC STIMULATORS PTGIS, GUCY1B1, GUCY1A1 ALDH1A1 1239/4885NPC1 2967/4885RAB9A 2039/4885

“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.