SCHEMBL12020303

SCHEMBL12020303

[C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCC2COC(C)(C)O2)cc1

nearest known ligand 0.44

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 18/20 0.44
▸ SLC6A3 Q01959 1/20 0.44
▸ ADORA2B P29275 4/20 0.41
▸ ADORA2A P29274 2/20 0.39
▸ ADORA3 P0DMS8 1/20 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
SCHEMBL12020322 1.00 ADORA1 (0.44) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12020312 1.00 ADORA1 (0.44) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12020288 0.95 ADORA1 (0.42) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12535013 0.94 ADORA1 (0.43) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12534879 0.94 ADORA1 (0.45) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12534926 0.93 ADORA1 (0.39) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12534939 0.93 ADORA1 (0.40) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL12535009 0.93 ADORA1 (0.40) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL381793 0.92 ADORA1 (0.51) ADORA1SLC6A3ADORA2BADORA2AADORA3
SCHEMBL1932799 0.92 ADORA1 (0.51) ADORA1SLC6A3ADORA2BADORA2AADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8741834-B2 Dipeptoid prodrugs and the use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-03 — — US disclosed
US-20110294719-A1 DIPEPTOID PRODRUGS AND THE USE THEREOF Bayer Schering Pharma 2011-12-01 — — US disclosed
US-20110237629-A1 AMINO ACID ESTER PRODRUGS AND THE USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-09-29 — — US 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-20110294719-A1 DIPEPTOID PRODRUGS AND THE USE THEREOF DPP4, DPP3, DNPEP ADORA1 1562/4885SLC6A3 671/4885ADORA2B 1900/4885
US-20110237629-A1 AMINO ACID ESTER PRODRUGS AND THE USE THEREOF DNPEP, AADAT, DAO ADORA1 741/4885SLC6A3 476/4885ADORA2B 942/4885

“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.

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