Sugi Predict

Sugi Predict / Compounds / SCHEMBL1999127

SCHEMBL1999127

SCHEMBL1999127

CC(=O)O[C@H](C)c1nnn(-c2cccc(C)c2)n1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 4/20 0.50
▸ GAA P10253 1/20 0.39
▸ KDM4E B2RXH2 1/20 0.37
▸ POLB P06746 1/20 0.37
▸ RXRA P19793 1/20 0.36
▸ GRIN1 Q05586 1/20 0.36
▸ GRIN2B Q13224 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ LMNA P02545 2/20 0.36
▸ ADORA2A P29274 1/20 0.36
▸ TP53 P04637 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ RPA1 P27694 1/20 0.36
▸ IDO1 P14902 1/20 0.36
▸ TDO2 P48775 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.35
▸ L3MBTL1 Q9Y468 1/20 0.35
▸ ESRRA P11474 1/20 0.35
▸ NPY5R Q15761 1/20 0.35

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
SCHEMBL1999129 1.00 GRM5 (0.50) GRM5GAAKDM4EPOLBRXRA
SCHEMBL2893769 0.88 GRM5 (0.50) GRM5GAAKDM4EPOLBMEN1
SCHEMBL2893766 0.88 GRM5 (0.50) GRM5GAAKDM4EPOLBMEN1
SCHEMBL2889925 0.80 GRM5 (0.50) GRM5GAALMNATP53MAPT
SCHEMBL3103976 0.80 GRM5 (0.50) GRM5GAALMNATP53MAPT
SCHEMBL3115514 0.80 GRM5 (0.46) GRM5GAAMEN1KMT2ALMNA
SCHEMBL2001185 0.80 GRM5 (0.46) GRM5GAAMEN1KMT2ALMNA
SCHEMBL2002209 0.80 GRM5 (0.46) GRM5GAAMEN1KMT2ALMNA
SCHEMBL1996494 0.74 GRM5 (0.43) GRM5GAARXRAGRIN1GRIN2B
SCHEMBL2893686 0.72 GRM5 (0.42) GRM5KDM4EMEN1KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090131454-A1 New compounds 067 ASTRAZENECA AB (SE) 2009-05-21 — — US claimed
US-20090111857-A1 1,2,4-TRIAZOLE ETHER DERIVATIVES AS MODULATORS OF MGLUR5 ASTRAZENECA AB (SE) 2009-04-30 — — US claimed
US-20080125436-A1 4-(5-{(1R)-1-[5-(3-Chlorophenyl)isoxazol-3-yl]ethoxy}-4-methyl-4H-1,2,- 4-triazol-3-yl)-1-methylpyridin-2(1H)-one; transient lower esophageal sphincter relaxations; gastroesophageal reflux disease; pain; anxiety; irritable bowel syndrome; metabotropic glutamate receptor inhibitors; peripherally acting ASTRAZENECA AB (SE) 2008-05-29 — — US claimed
US-7960422-B2 Pharmaceutically active compounds containing tetrazolyl and triazolyl rings ASTRAZENECA AB (SE) 2011-06-14 — — US disclosed
US-7960422-B2 Pharmaceutically active compounds containing tetrazolyl and triazolyl rings ASTRAZENECA AB (SE) 2011-06-14 — — US disclosed
US-7960422-B2 Pharmaceutically active compounds containing tetrazolyl and triazolyl rings ASTRAZENECA AB (SE) 2011-06-14 — — US disclosed
US-7772235-B2 mGluR5 modulators ASTRAZENECA AB (SE) 2010-08-10 — — US disclosed
US-7772235-B2 mGluR5 modulators ASTRAZENECA AB (SE) 2010-08-10 — — US disclosed
US-20090131454-A1 New compounds 067 ASTRAZENECA AB (SE) 2009-05-21 — — US disclosed
US-20090131454-A1 New compounds 067 ASTRAZENECA AB (SE) 2009-05-21 — — US disclosed
US-20090131454-A1 New compounds 067 ASTRAZENECA AB (SE) 2009-05-21 — — US disclosed
US-20090111857-A1 1,2,4-TRIAZOLE ETHER DERIVATIVES AS MODULATORS OF MGLUR5 ASTRAZENECA AB (SE) 2009-04-30 — — US disclosed
US-20090111857-A1 1,2,4-TRIAZOLE ETHER DERIVATIVES AS MODULATORS OF MGLUR5 ASTRAZENECA AB (SE) 2009-04-30 — — US disclosed
WO-2009054785-A1 1,2,4-TRIAZOLE ETHER DERIVATIVES AS MODULATORS OF MGLUR5 ASTRAZENECA AB (SE) 2009-04-30 — — WO disclosed
WO-2009051556-A1 TETRAZOLE DERIVATIVES AS MODULATORS OF METABOTROPIC GLUTAMATE RECEPTORS (MGLURS) ASTRAZENECA AB (SE) 2009-04-23 — — WO disclosed
US-20080125436-A1 4-(5-{(1R)-1-[5-(3-Chlorophenyl)isoxazol-3-yl]ethoxy}-4-methyl-4H-1,2,- 4-triazol-3-yl)-1-methylpyridin-2(1H)-one; transient lower esophageal sphincter relaxations; gastroesophageal reflux disease; pain; anxiety; irritable bowel syndrome; metabotropic glutamate receptor inhibitors; peripherally acting ASTRAZENECA AB (SE) 2008-05-29 — — US disclosed
US-20080125436-A1 4-(5-{(1R)-1-[5-(3-Chlorophenyl)isoxazol-3-yl]ethoxy}-4-methyl-4H-1,2,- 4-triazol-3-yl)-1-methylpyridin-2(1H)-one; transient lower esophageal sphincter relaxations; gastroesophageal reflux disease; pain; anxiety; irritable bowel syndrome; metabotropic glutamate receptor inhibitors; peripherally acting ASTRAZENECA AB (SE) 2008-05-29 — — US disclosed
WO-2008041075-A1 MGLUR5 MODULATORS ASTRAZENECA AB (SE) 2008-04-10 — — 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 (3 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-20090111857-A1 1,2,4-TRIAZOLE ETHER DERIVATIVES AS MODULATORS OF MGLUR5 GRM5, GRIK5, GRM1 GRM5 1/4885GAA 3821/4885KDM4E 916/4885
US-20090131454-A1 New compounds 067 UGT2B7, UGT1A7, CYP3A7 GRM5 1146/4885GAA 188/4885KDM4E 3734/4885
US-20080125436-A1 4-(5-{(1R)-1-[5-(3-Chlorophenyl)isoxazol-3-yl]ethoxy}-4-methyl-4H-1,2,- 4-triazol-3-yl)-1-methylpyridin-2(1H)-one; transient lower esophageal sphincter relaxations; gastroesophageal reflux disease; pain; anxiety; irritable bowel syndrome; metabotropic glutamate receptor inhibitors; peripherally acting GLRA1, GRM1, GRM5 GRM5 3/4885GAA 2892/4885KDM4E 2178/4885

“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.