SCHEMBL245589

SCHEMBL245589

N#Cc1c(NC[C@@H](O)CO)nc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1

nearest known ligand 0.87

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 16/20 0.87
ADORA2A P29274 3/20 0.50
ADORA3 P0DMS8 1/20 0.50
ACMSD Q8TDX5 3/20 0.49
FNTA P49354 1/20 0.46
FNTB P49356 1/20 0.46
ADORA2B P29275 2/20 0.44

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
SCHEMBL245880 0.93 ADORA1 (1.00) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL12503216 0.84 ADORA1 (0.64) ADORA1ADORA2AADORA3ACMSDFNTA
SCHEMBL3361261 0.82 ADORA1 (1.00) ADORA1
SCHEMBL3337196 0.80 ADORA1 (0.71) ADORA1ADORA2AADORA3ACMSDFNTA
SCHEMBL245416 0.80 ADORA1 (0.86) ADORA1ADORA2AADORA3ACMSDADORA2B
SCHEMBL3366945 0.78 ADORA1 (0.58) ADORA1ADORA2AADORA3ACMSDADORA2B
SCHEMBL923545 0.78 ADORA1 (0.71) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL1421432 0.77 ADORA1 (0.65) ADORA1ADORA2AADORA3ACMSDFNTA
SCHEMBL12910820 0.76 ADORA1 (0.63) ADORA1ADORA2AADORA3ACMSDFNTA
SCHEMBL13036502 0.75 ADORA1 (0.58) ADORA1ADORA2AFNTAFNTB

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2016-05-12 US disclosed
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2016-05-12 US disclosed
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2016-05-12 US disclosed
US-9187428-B2 Substituted dicyanopyridines and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-11-17 US disclosed
US-9187428-B2 Substituted dicyanopyridines and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-11-17 US disclosed
US-9187428-B2 Substituted dicyanopyridines and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-11-17 US disclosed
US-20130210795-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-08-15 US disclosed
US-20130210795-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-08-15 US disclosed
US-20130210795-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-08-15 US disclosed
EP-2588454-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF Bayer Intellectual Property GmbH (DE) 2013-05-08 EP disclosed
WO-2012000945-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-01-05 WO disclosed
WO-2012000945-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-01-05 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 (2 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-20130210795-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF QDPR, DPYD, DDC ADORA1 3010/4885ADORA2A 3158/4885ADORA3 2434/4885
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF QDPR, DPYD, DDC ADORA1 3010/4885ADORA2A 3158/4885ADORA3 2434/4885

“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.