SCHEMBL628044

SCHEMBL628044

Cn1c(=O)n(CCC#N)c2ccc(-c3ccccc3C#N)cc21

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.46
GRM2 Q14416 2/20 0.45
PARG Q86W56 3/20 0.42
PPARG P37231 2/20 0.39
GRIA2 P42262 1/20 0.39
GRIA4 P48058 1/20 0.39
BCL6 P41182 1/20 0.38
MAPK14 Q16539 1/20 0.38
NR3C1 P04150 1/20 0.38
DPP4 P27487 1/20 0.38
ESR2 Q92731 1/20 0.38
BRD4 O60885 1/20 0.36
KDM4E B2RXH2 2/20 0.36
ALDH1A1 P00352 1/20 0.36
CYP3A4 P08684 1/20 0.36
HPGD P15428 1/20 0.36

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
SCHEMBL627348 0.89 GRM2 (0.46) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992604 0.88 GRM2 (0.45) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992269 0.87 GRM2 (0.44) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992365 0.86 GRM2 (0.52) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992945 0.86 GRM2 (0.46) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992820 0.85 PGR (0.44) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992665 0.85 GRM2 (0.66) CYP1A2GRM2PARG
SCHEMBL627494 0.85 GRM2 (0.44) CYP1A2GRM2PARGPPARGGRIA2
SCHEMBL14992133 0.85 MAPK14 (0.50) CYP1A2GRM2GRIA2GRIA4BCL6
SCHEMBL14992698 0.83 PARG (0.45) CYP1A2GRM2PARGDPP4KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2603079-B1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 MERCK SHARP & DOHME (US) 2018-09-19 EP claimed
US-8993779-B2 Positive allosteric modulators of MGLUR2 MERCK SHARP & DOHME CORP. (US) 2015-03-31 US claimed
EP-2603079-A1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 Merck Sharp & Dohme Corp. (US) 2013-06-19 EP claimed
US-20130143880-A1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 MERCK SHARP & DOHME LLC 2013-06-06 US claimed
WO-2012021382-A1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 MERCK SHARP & DOHME CORP. (US) 2012-02-16 WO claimed
EP-2603079-B1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 MERCK SHARP & DOHME (US) 2018-09-19 EP disclosed
US-8993779-B2 Positive allosteric modulators of MGLUR2 MERCK SHARP & DOHME CORP. (US) 2015-03-31 US disclosed
US-20130143880-A1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 MERCK SHARP & DOHME LLC 2013-06-06 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 (1 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-20130143880-A1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 GRM2, GRIA2, GRM1 CYP1A2 3682/4885GRM2 1/4885PARG 4723/4885

“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.