SCHEMBL3304369

SCHEMBL3304369

CC1(C)OC[C@@H](COc2ccc(-c3c(C#N)c(N)nc(S)c3C#N)cn2)O1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 8/20 0.34
▸ HSD17B10 Q99714 5/20 0.34
▸ MAPT P10636 4/20 0.34
▸ ALOX15 P16050 3/20 0.34
▸ ADORA1 P30542 3/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ LMNA P02545 2/20 0.34
▸ HTT P42858 2/20 0.34
▸ MAPK1 P28482 2/20 0.34
▸ ADORA2A P29274 1/20 0.34
▸ ALDH1A1 P00352 7/20 0.33
▸ HPGD P15428 6/20 0.33
▸ NPSR1 Q6W5P4 3/20 0.33
▸ RXFP1 Q9HBX9 3/20 0.33
▸ PPARG P37231 1/20 0.33
▸ NCOA2 Q15596 1/20 0.33
▸ NCOA1 Q15788 1/20 0.33
▸ NCOA3 Q9Y6Q9 1/20 0.33
▸ GAA P10253 1/20 0.33

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
SCHEMBL13390169 0.89 — —
SCHEMBL381709 0.87 ADORA2B (0.43) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL3602017 0.87 ADORA2B (0.43) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL252404 0.87 ADORA2B (0.43) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL12163726 0.80 KDM4E (0.38) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL10194193 0.80 KDM4E (0.38) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL3301565 0.79 ADORA1 (0.44) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL3300815 0.79 ADORA1 (0.44) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL16358105 0.78 KDM4E (0.36) KDM4EHSD17B10MAPTALOX15ADORA1
SCHEMBL12020307 0.77 MAPK14 (0.34) KDM4EADORA1ADORA2AALDH1A1GAA

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 7 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-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
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 KDM4E 4037/4885HSD17B10 4463/4885MAPT 4459/4885
US-20140155401-A1 NOVEL SUBSTITUTED BIPYRIDINE DERIVATIVES AND THEIR USE AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 KDM4E 4037/4885HSD17B10 4463/4885MAPT 4459/4885

“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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