SCHEMBL990047

SCHEMBL990047

CCOC(=O)NC1CCCC(O)(C#Cc2cccc(OC)c2)C1

nearest known ligand 0.53

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 15/20 0.53
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C19 P33261 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
LMNA P02545 1/20 0.39
POLB P06746 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
SCHEMBL990033 0.89 GRM5 (0.58) GRM5
SCHEMBL3627130 0.89 GRM5 (0.58) GRM5CYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL990042 0.88 GRM5 (0.52) GRM5CYP3A4
SCHEMBL3971263 0.87 GRM5 (0.58) GRM5CYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL990085 0.87 GRM5 (0.58) GRM5CYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL1692176 0.87 GRM5 (0.47) GRM5POLB
SCHEMBL990697 0.87 GRM5 (0.53) GRM5CYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL5744089 0.82 GRM5 (0.52) GRM5
SCHEMBL990246 0.79 GRM5 (0.58) GRM5
SCHEMBL990811 0.77 GRM5 (0.52) GRM5

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1453512-B1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2006-05-31 EP claimed
EP-2211859-B1 METABOTROPIC GLUTAMATE RECEPTOR MODULATORS FOR THE TREATMENT OF PARKINSON'S DISEASE NOVARTIS AG (CH) 2016-01-06 EP disclosed
US-20150272929-A1 ORGANIC COMPOUNDS UMBRICHT DANIEL (CH) 2015-10-01 US disclosed
EP-2826478-A1 COMBINATIONS COMPRISING MGLUR MODULATORS FOR THE TREATMENT OF PARKINSON'S DISEASE Novartis AG (CH) 2015-01-21 EP disclosed
US-20140194423-A1 COMBINATION PRODUCTS GOMEZ-MANCILLA BALTAZAR (CH) 2014-07-10 US disclosed
US-20140187600-A1 USE OF METABOTROPIC GLUTAMATE RECEPTORS GLATTHAR RALF (DE) 2014-07-03 US disclosed
US-8703809-B2 Combination products NOVARTIS AG (CH) 2014-04-22 US disclosed
US-20130331568-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2013-12-12 US disclosed
US-8536229-B2 Acetylene derivatives having MGluR 5 antagonistic activity NOVARTIS AG (CH) 2013-09-17 US disclosed
US-20130052644-A1 Predictive Markers Useful in the Treatment of Fragile X Syndrome (FXS) NOVARTIS AG (CH) 2013-02-28 US disclosed
WO-2010000763-A2 COMBINATION PRODUCTS NOVARTIS AG (CH) 2010-01-07 WO disclosed
WO-2009047296-A2 METABOTROPIC GLUTAMATE RECEPTOR MODULATORS FOR THE TREATMENT OP PARKINSON'S DISEASE NOVARTIS AG (CH) 2009-04-16 WO disclosed
WO-2009047303-A2 METABOTROPIC GLUTAMATE RECEPTOR MODULATORS FOR THE TREATMENT OF PERVASIVE DEVELOPMENTAL DISORDER NOVARTIS AG (CH) 2009-04-16 WO disclosed
US-20080207749-A1 Use of Mglur5 (Esp. Afq056) in Gi (Esp.Gerd) NOVARTIS AG 2008-08-28 US disclosed
US-20080146647-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2008-06-19 US disclosed
EP-1915147-A1 USE OF MGLUR5 (ESP. AFQ056) IN GI (ESP. GERD) Novartis AG (CH) 2008-04-30 EP disclosed
US-7348353-B2 Acetylene derivatives having mGluR 5 antagonistic activity NOVARTIS AG (CH) 2008-03-25 US disclosed
WO-2007006530-A1 USE OF MGLUR5 (ESP. AFQ056) IN GI (ESP. GERD) NOVARTIS AG (CH) 2007-01-18 WO disclosed
EP-1453512-B1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2006-05-31 EP disclosed
US-20050065191-A1 Acetylene derivatives having mglur 5 antagonistic activity NOVARTIS AG (CH) 2005-03-24 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 (7 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-20130331568-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY GRM5, GRM1, GRIK5 GRM5 1/4885CYP1A2 2903/4885CYP3A4 3695/4885
US-20080146647-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY GRM5, GRIK5, GRM1 GRM5 1/4885CYP1A2 2881/4885CYP3A4 3639/4885
US-20050065191-A1 Acetylene derivatives having mglur 5 antagonistic activity GRM5, GRM1, GRM2 GRM5 1/4885CYP1A2 2297/4885CYP3A4 3668/4885
US-20140187600-A1 USE OF METABOTROPIC GLUTAMATE RECEPTORS GRM5, GRM1, GRM2 GRM5 1/4885CYP1A2 4440/4885CYP3A4 4594/4885
US-20080207749-A1 Use of Mglur5 (Esp. Afq056) in Gi (Esp.Gerd) GRM5, GRIK5, GPR55 GRM5 1/4885CYP1A2 2621/4885CYP3A4 2055/4885
US-20150272929-A1 ORGANIC COMPOUNDS GRM5, GRM2, GRM4 GRM5 1/4885CYP1A2 3373/4885CYP3A4 2716/4885
US-20140194423-A1 COMBINATION PRODUCTS GRM5, GRM2, GRM1 GRM5 1/4885CYP1A2 2823/4885CYP3A4 2632/4885

“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.