SCHEMBL4898581

SCHEMBL4898581

CC(=C(NC(=O)OC(C)(C)C)C(=O)O)c1ccncc1[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.36
GAA P10253 3/20 0.36
HTT P42858 3/20 0.36
RAB9A P51151 3/20 0.35
MAPT P10636 3/20 0.35
CYP17A1 P05093 2/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
NAMPT P43490 1/20 0.34
SMN1; SMN2 Q16637 3/20 0.33
KMT2A Q03164 2/20 0.33
LATS1 O95835 1/20 0.33
MEN1 O00255 1/20 0.33
GSTP1 P09211 1/20 0.33
GSTM2 P28161 1/20 0.33
ALOX5 P09917 1/20 0.33
NPC1 O15118 1/20 0.33
ATR Q13535 1/20 0.33
NCOA1 Q15788 1/20 0.33
NCOA3 Q9Y6Q9 1/20 0.33

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
SCHEMBL6500698 0.79 ALDH1A1 (0.41) ALDH1A1RAB9AMAPTSMN1; SMN2KMT2A
SCHEMBL15953139 0.74 HTT (0.49) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL12672297 0.71 HTT (0.45) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL4890329 0.71 MAPT (0.43) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL4890326 0.71 MAPT (0.43) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL8274206 0.71 MAPT (0.43) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL11723871 0.71 HTT (0.47) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL2747914 0.70 ALDH1A1 (0.57) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL4444121 0.70 KDM4C (0.52) ALDH1A1GAAHTTRAB9AMAPT
SCHEMBL1231890 0.70 KDM4C (0.52) ALDH1A1GAAHTTRAB9AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080009512-A1 Tetrahydroquinolones and Aza-Analogues Thereof for Use as Dpp-IV Inhibitors in the Treatment of Diabetes ASTRAZENECA AB (SE) 2008-01-10 US disclosed
US-7276517-B2 Heterocyclic amide derivatives as inhibitors of glycogen phosphorylase ASTRAZENECA AB (SE) 2007-10-02 US disclosed
EP-1758863-A1 TETRAHYDROQUINOLONES AND AZA-ANALOGUES THEREOF FOR USE AS DPP-IV INHIBITORS IN THE TREATEMENT OF DIABETES AstraZeneca AB (SE) 2007-03-07 EP disclosed
US-20070043069-A1 3-Amino-3,4-dihydro-1,5-naphthyridin-2(1H)-one and its dihydrochloride; intermediates for producing naphthyridinylaminocarbonyl-substituted pyrrolothiopyrans and imidazolothiopyrans ASTRAZENECA AB (SE) 2007-02-22 US disclosed
US-7129249-B2 Heterocyclic amide derivatives as inhibitors of glycogen phoshorylase ASTRAZENECA AB (SE) 2006-10-31 US disclosed
WO-2005123685-A1 TETRAHYDROQUINOLONES AND AZA-ANALOGUES THEREOF FOR USE AS DPP-IV INHIBITORS IN THE TREATEMENT OF DIABETES ASTRAZENECA AB (SE) 2005-12-29 WO disclosed
US-20050131015-A1 Heterocyclic amide derivatives as inhibitors of glycogen phoshorylase ASTRAZENECA AB (SE) 2005-06-16 US disclosed
WO-2005020987-A1 HETEROCYCLIC AMIDE DERIVATIVES WHICH POSSES GLYCOGEN PHOSPHORYLASE INHIBITORY ACTIVITY ASTRAZENECA AB (SE) 2005-03-10 WO disclosed
EP-1483270-A1 HETEROCYCLIC AMIDE DERIVATIVES AS INHIBITORS OF GLYCOGEN PHOSPHORYLASE Astrazeneca AB (SE) 2004-12-08 EP disclosed
WO-2003074532-A1 HETEROCYCLIC AMIDE DERIVATIVES AS INHIBITORS OF GLYCOGEN PHOSPHORYLASE ASTRAZENECA AB (SE) 2003-09-12 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-20070043069-A1 3-Amino-3,4-dihydro-1,5-naphthyridin-2(1H)-one and its dihydrochloride; intermediates for producing naphthyridinylaminocarbonyl-substituted pyrrolothiopyrans and imidazolothiopyrans PYGL, PYGM, GYS1 ALDH1A1 2521/4885GAA 96/4885HTT 356/4885
US-20050131015-A1 Heterocyclic amide derivatives as inhibitors of glycogen phoshorylase PYGL, GYS2, GYS1 ALDH1A1 3200/4885GAA 59/4885HTT 565/4885
US-20080009512-A1 Tetrahydroquinolones and Aza-Analogues Thereof for Use as Dpp-IV Inhibitors in the Treatment of Diabetes DPP4, DPP8, DPP3 ALDH1A1 418/4885GAA 2573/4885HTT 2723/4885

“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.