SCHEMBL3353552

SCHEMBL3353552

N#Cc1c(SCc2cccc(C(=O)O)c2)nc(N2CCCC2)c(C#N)c1-c1ccc(OCCO)cc1

nearest known ligand 0.82

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 20/20 0.82
ADORA2B P29275 2/20 0.54
ADORA3 P0DMS8 1/20 0.47
ADORA2A P29274 1/20 0.47
SLC6A3 Q01959 1/20 0.45

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
SCHEMBL246621 0.90 ADORA1 (1.00) ADORA1ADORA2B
SCHEMBL381576 0.86 ADORA1 (0.63) ADORA1ADORA2BADORA3ADORA2ASLC6A3
SCHEMBL382292 0.86 ADORA1 (0.76) ADORA1ADORA2BADORA3ADORA2ASLC6A3
SCHEMBL1421671 0.84 ADORA1 (0.61) ADORA1ADORA2BADORA3ADORA2A
SCHEMBL26010083 0.83 ADORA1 (0.67) ADORA1ADORA2BADORA3ADORA2ASLC6A3
SCHEMBL15169548 0.83 ADORA1 (0.69) ADORA1ADORA2BADORA3ADORA2A
SCHEMBL3365397 0.83 ADORA1 (0.69) ADORA1ADORA2BADORA3ADORA2A
SCHEMBL244864 0.82 ADORA1 (1.00) ADORA1ADORA2B
SCHEMBL26010086 0.82 ADORA1 (0.65) ADORA1ADORA2BADORA3ADORA2ASLC6A3
SCHEMBL26009947 0.82 ADORA1 (0.63) ADORA1ADORA2ASLC6A3

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-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
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 3010/4885ADORA2B 2447/4885ADORA3 2434/4885
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF QDPR, DPYD, DDC ADORA1 3010/4885ADORA2B 2447/4885ADORA3 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.