SCHEMBL3327352

SCHEMBL3327352

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

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 19/20 1.00
ADORA2A P29274 6/20 0.69
ADORA3 P0DMS8 2/20 0.69
ADORA2B P29275 4/20 0.62
PDE5A O76074 1/20 0.57
PDE1A P54750 1/20 0.57
PDE1B Q01064 1/20 0.57
PDE1C Q14123 1/20 0.57

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
SCHEMBL245416 0.92 ADORA1 (0.86) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL10194487 0.87 ADORA1 (0.77) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL382292 0.86 ADORA1 (0.76) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL13913622 0.86 ADORA1 (0.74) ADORA1ADORA2AADORA3ADORA2BPDE5A
SCHEMBL3368591 0.85 ADORA1 (1.00) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL3336544 0.84 ADORA1 (1.00) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL3365679 0.84 ADORA1 (0.82) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL3337196 0.83 ADORA1 (0.71) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL8001918 0.83 ADORA1 (0.80) ADORA1ADORA2AADORA3ADORA2B
SCHEMBL13914341 0.82 ADORA1 (0.69) ADORA1ADORA2AADORA3ADORA2B

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 3010/4885ADORA2A 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.