SCHEMBL627059

SCHEMBL627059

Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2ccc(-c3ccccc3C#N)cc21

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CTSK P43235 6/20 0.45
GABRA1 P14867 1/20 0.42
GABRG2 P18507 1/20 0.42
GABRB3 P28472 1/20 0.42
GABRA5 P31644 1/20 0.42
GABRA3 P34903 1/20 0.42
AR P10275 3/20 0.41
GSR P00390 2/20 0.40
GRIN1 Q05586 1/20 0.39
GRIN2B Q13224 1/20 0.39
PTPN5 P54829 1/20 0.39
XDH P47989 1/20 0.39
MAPK14 Q16539 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
SCHEMBL14993164 0.86 PARG (0.43) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL10146326 0.84 PIK3CA (0.42) CTSKGSRMAPK14
SCHEMBL14992603 0.81 AR (0.45) CTSKGABRA1GABRG2GABRB3GABRA5
SCHEMBL2585398 0.80 CTSK (0.40) CTSKGABRA1GABRG2GABRB3GABRA5
SCHEMBL14992133 0.78 MAPK14 (0.50) MAPK14
SCHEMBL27848327 0.73 CTSS (0.51) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL14992604 0.73 GRM2 (0.45) MAPK14
SCHEMBL14993213 0.72 MAPK14 (0.45) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL14992665 0.72 GRM2 (0.66) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL627348 0.71 GRM2 (0.46) GRIN1GRIN2BMAPK14

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
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-8993779-B2 Positive allosteric modulators of MGLUR2 MERCK SHARP & DOHME CORP. (US) 2015-03-31 US 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
US-20130143880-A1 POSITIVE ALLOSTERIC MODULATORS OF MGLUR2 MERCK SHARP & DOHME LLC 2013-06-06 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 CTSK 3609/4885GABRA1 48/4885GABRG2 40/4885

“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.