SCHEMBL2403597

SCHEMBL2403597

Nc1ccc(-c2cn(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)F)n3)cn2)cn1

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MTOR P42345 3/20 0.37
KCNH2 Q12809 3/20 0.36
HSP90AA1 P07900 3/20 0.36
PIK3CA P42336 4/20 0.35
PI4KB Q9UBF8 2/20 0.35
PIK3CD O00329 2/20 0.35
PIK3CB P42338 1/20 0.35
PI4KA P42356 1/20 0.35
PIK3CG P48736 1/20 0.35
KDM4E B2RXH2 1/20 0.34
LMNA P02545 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
MAP4K4 O95819 1/20 0.34
MINK1 Q8N4C8 1/20 0.34
PIK3R1 P27986 1/20 0.34

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
SCHEMBL3567519 0.90 NPBWR1 (0.38) MTORPIK3CAPI4KBPIK3CDPIK3CB
Hydrochloric Acid SCHEMBL3569004 0.89 NPBWR1 (0.38) MTORPIK3CAPI4KBPIK3CDPIK3CB
SCHEMBL2401733 0.88 KDM4E (0.42) MTORHSP90AA1KDM4ETDP1
SCHEMBL2401890 0.85 KDM4E (0.35) KCNH2KDM4ELMNATDP1L3MBTL1
SCHEMBL2400309 0.85 MTOR (0.42) MTORKCNH2HSP90AA1PIK3CAPI4KB
SCHEMBL2401470 0.84 PTGS2 (0.38) KCNH2HSP90AA1
SCHEMBL3557541 0.80 TLR2 (0.39) MTORHSP90AA1PIK3CAPI4KBPIK3CD
SCHEMBL3555764 0.80 KDM4E (0.52) KDM4ELMNATDP1
SCHEMBL3564381 0.80 KDM4E (0.43) KDM4ETDP1
Hydrochloric Acid SCHEMBL3564339 0.79 KDM4E (0.42) KDM4ETDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8012986-B2 Pyridine and pyrimidine derivatives as MGLUR2 antagonists HOFFMANN-LA ROCHE INC. (US) 2011-09-06 US claimed
EP-2142527-B1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2010-12-29 EP claimed
EP-2142527-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. Hoffmann-Roche AG (CH) 2010-01-13 EP claimed
US-20080280924-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMAN-LA ROCHE, INC. 2008-11-13 US claimed
WO-2008119689-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-10-09 WO claimed
US-8415380-B2 Pyridine and pyrimidine derivatives as MGLUR2 antagonists HOFFMANN-LA ROCHE INC. (US) 2013-04-09 US disclosed
US-20110263615-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS GATTI MCARTHUR SILVIA 2011-10-27 US disclosed
US-8012986-B2 Pyridine and pyrimidine derivatives as MGLUR2 antagonists HOFFMANN-LA ROCHE INC. (US) 2011-09-06 US disclosed
EP-2142527-B1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2010-12-29 EP disclosed
EP-2142527-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. Hoffmann-Roche AG (CH) 2010-01-13 EP disclosed
US-20080280924-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMAN-LA ROCHE, INC. 2008-11-13 US disclosed
WO-2008119689-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-10-09 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-20110263615-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS GRM2, GRIN2B, GRM1 MTOR 2111/4885KCNH2 583/4885HSP90AA1 3582/4885
US-20080280924-A1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS GRM2, GRIN2B, GRM1 MTOR 2111/4885KCNH2 583/4885HSP90AA1 3582/4885

“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.