SCHEMBL823830

SCHEMBL823830

CC(=O)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.50
HTT P42858 1/20 0.50
ACHE P22303 2/20 0.49
CASP6 P55212 1/20 0.49
CYP3A4 P08684 2/20 0.48
TSHR P16473 1/20 0.48
KMT2A Q03164 3/20 0.48
MEN1 O00255 2/20 0.48
NPC1 O15118 2/20 0.48
TLR9 Q9NR96 2/20 0.48
MAPT P10636 4/20 0.46
POLB P06746 2/20 0.46
PKM P14618 1/20 0.46
LMNA P02545 3/20 0.46
KDM4E B2RXH2 1/20 0.45
RAF1 P04049 1/20 0.43
HPGD P15428 1/20 0.43
MAPK1 P28482 1/20 0.43
GFER P55789 1/20 0.43
PAX8 Q06710 1/20 0.43

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
SCHEMBL1429398 0.86 TSHR (0.54) ALDH1A1HTTACHETSHRKMT2A
SCHEMBL9635580 0.86 GPR35 (0.51) ALDH1A1ACHECYP3A4KMT2AMEN1
SCHEMBL16295396 0.86 KDM4E (0.54) ALDH1A1ACHECYP3A4KMT2AMEN1
SCHEMBL7421553 0.86 TSHR (0.54) ALDH1A1ACHECYP3A4TSHRKMT2A
SCHEMBL377595 0.86 MAPK1 (0.51) ALDH1A1ACHECYP3A4TSHRKMT2A
SCHEMBL9474405 0.85 CASP6 (0.52) ALDH1A1HTTCASP6CYP3A4TSHR
SCHEMBL9368502 0.85 MAPT (0.60) ALDH1A1ACHECYP3A4TSHRKMT2A
SCHEMBL1857266 0.85 MAPK1 (0.51) ALDH1A1HTTACHECYP3A4TSHR
SCHEMBL228433 0.85 MAPT (0.55) ALDH1A1ACHECYP3A4KMT2AMEN1
SCHEMBL1865349 0.85 MAPT (0.61) ALDH1A1HTTKMT2AMEN1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8142720-B2 Molecules suitable for binding to a metal layer for covalently immobilizing biomolecules IMEC (BE) 2012-03-27 US disclosed
US-8142720-B2 Molecules suitable for binding to a metal layer for covalently immobilizing biomolecules IMEC (BE) 2012-03-27 US disclosed
US-7935699-B2 Pyrazole glucokinase activators HOFFMANN-LA ROCHE INC. (US) 2011-05-03 US disclosed
EP-2261216-A2 Pyrazoles as glucokinase activators F. Hoffmann-La Roche AG (CH) 2010-12-15 EP disclosed
US-20100284860-A1 MOLECULES SUITABLE FOR BINDING TO A METAL LAYER FOR COVALENTLY IMMOBILIZING BIOMOLECULES IMEC (BE) 2010-11-11 US disclosed
US-20100284860-A1 MOLECULES SUITABLE FOR BINDING TO A METAL LAYER FOR COVALENTLY IMMOBILIZING BIOMOLECULES IMEC (BE) 2010-11-11 US disclosed
US-7770437-B2 Thiol or disulfide molecules having poly(ethylene oxide) groups for use in a self assembled monolayer bound to a metal layer for covalently immobilizing biomolecules in a biosensor IMEC (BE) 2010-08-10 US disclosed
US-7770437-B2 Thiol or disulfide molecules having poly(ethylene oxide) groups for use in a self assembled monolayer bound to a metal layer for covalently immobilizing biomolecules in a biosensor IMEC (BE) 2010-08-10 US disclosed
EP-2046755-A2 PYRAZOLES AS GLUCOKINASE ACTIVATORS F. Hoffmann-Roche AG (CH) 2009-04-15 EP disclosed
EP-1798250-B1 Molecules suitable for binding to a metal layer for covalently immobilizing biomolecules IMEC INTER UNI MICRO ELECTR (BE) 2008-09-03 EP disclosed
EP-1501815-A1 SUBSTITUTED PHENYLACETAMIDES AND THEIR USE AS GLUCOKINASE ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2005-02-02 EP disclosed
WO-2003095438-A9 SUBSTITUTED PHENYLACETAMIDES AND THEIR USE AS GLUCOKINASE ACTIVATORS HOFFMANN LA ROCHE (CH) 2004-12-23 WO disclosed
EP-1169312-B1 GLUCOKINASE ACTIVATORS HOFFMANN LA ROCHE (CH) 2004-10-06 EP disclosed
US-20040014968-A1 Heteroaromatic glucokinase activators BIZZARRO FRED THOMAS (US) 2004-01-22 US disclosed
US-20030225283-A1 Substituted-cycloalkyl and oxygenated-cycloalkyl glucokinase activators CORBETT WENDY LEA (US) 2003-12-04 US disclosed
WO-2003095438-A1 SUBSTITUTED PHENYLACETAMIDES AND THEIR USE AS GLUCOKINASE ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2003-11-20 WO disclosed
US-6610846-B1 Increase insulin secretion; type II diabetes; 2,3-Di-substituted N-heteroaromatic propionamides with 3- a phenyl group and 2- a methyl cycloalkyl ring; 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-pyridazin-3-yl-propionamide HOFFMAN-LA ROCHE INC. 2003-08-26 US disclosed
US-6528543-B1 Glucokinase activating for treating type II diabetes; acylurea compound, phenylacetyl-substituted; 1-(2-(3-chloro-phenyl)-3cyclopentyl-propionyl)-3-methyl-urea HOFFMAN-LA ROCHE INC. 2003-03-04 US disclosed
US-6320050-B1 2-SUBSTITUTED PHENYL-3-CYCLOALKYL SUBSTITUTED N-HETEROAROMATIC PROPIONAMIDES; USED TO INCREASE INSULIN SECRETION IN THE TREATMENT OF TYPE II DIABETES. HOFFMANN-LA ROCHE INC. 2001-11-20 US disclosed
US-20010039344-A1 Heteroaromatic glucokinase activators HOFFMANN-LA ROCHE INC. 2001-11-08 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 (4 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-20040014968-A1 Heteroaromatic glucokinase activators GCKR, GCK, PDXK ALDH1A1 3347/4885HTT 1532/4885ACHE 2241/4885
US-20030225283-A1 Substituted-cycloalkyl and oxygenated-cycloalkyl glucokinase activators GCKR, GCK, PDXK ALDH1A1 3003/4885HTT 3621/4885ACHE 1990/4885
US-20010039344-A1 Heteroaromatic glucokinase activators GCKR, GCK, PDXK ALDH1A1 3111/4885HTT 1400/4885ACHE 2303/4885
US-20100284860-A1 MOLECULES SUITABLE FOR BINDING TO A METAL LAYER FOR COVALENTLY IMMOBILIZING BIOMOLECULES EBPL, SPR, MB ALDH1A1 3655/4885HTT 4857/4885ACHE 1998/4885

“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.