SCHEMBL3300820

SCHEMBL3300820

CC(=O)OCCOc1ccc(COC(C)=O)nc1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PDE3B Q13370 3/20 0.42
PDE3A Q14432 3/20 0.42
P2RY12 Q9H244 3/20 0.42
HTT P42858 1/20 0.42
APP P05067 1/20 0.40
ALDH1A1 P00352 3/20 0.39
L3MBTL1 Q9Y468 2/20 0.38
FFAR1 O14842 1/20 0.37
MAPT P10636 2/20 0.37
GAA P10253 1/20 0.37
PPARG P37231 1/20 0.36
PPARA Q07869 1/20 0.36
HRH3 Q9Y5N1 2/20 0.36
RECQL P46063 1/20 0.36
ACACB O00763 1/20 0.36
CYP4F2 P78329 1/20 0.35
CYP4A11 Q02928 1/20 0.35

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
SCHEMBL8170006 0.89 ALDH1A1 (0.46) ALDH1A1MAPT
SCHEMBL17941801 0.86 APP (0.45) APPALDH1A1MAPT
SCHEMBL9263293 0.86 ALDH1A1 (0.50) ALDH1A1MAPTACACB
SCHEMBL11375563 0.84 ALDH1A1 (0.44) HTTALDH1A1MAPTGAA
SCHEMBL1059319 0.84 ALDH1A1 (0.44) HTTALDH1A1
SCHEMBL4044225 0.84 FFAR1 (0.50) PDE3BPDE3AP2RY12L3MBTL1FFAR1
SCHEMBL27774507 0.82 ALDH1A1 (0.49) ALDH1A1MAPTACACB
SCHEMBL7270425 0.81 RECQL (0.36) ALDH1A1L3MBTL1GAAPPARGPPARA
SCHEMBL28904650 0.81 MAPT (0.51) PDE3BPDE3AP2RY12HTTAPP
SCHEMBL30026033 0.81 MAPT (0.51) PDE3BPDE3AP2RY12HTTAPP

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-20140155401-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-05 US disclosed
US-20140155401-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-05 US disclosed
US-20140155401-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-05 US disclosed
US-8653109-B2 Substituted bipyridine derivatives and their use as adenosine receptor ligands BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-18 US disclosed
US-8653109-B2 Substituted bipyridine derivatives and their use as adenosine receptor ligands BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-18 US disclosed
US-8653109-B2 Substituted bipyridine derivatives and their use as adenosine receptor ligands BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-18 US disclosed
US-20100093728-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-04-15 US disclosed
US-20100093728-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-04-15 US disclosed
US-20100093728-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-04-15 US disclosed
WO-2008028590-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2008-03-13 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-20100093728-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 PDE3B 508/4885PDE3A 519/4885P2RY12 41/4885
US-20140155401-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 PDE3B 508/4885PDE3A 519/4885P2RY12 41/4885

“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.