SCHEMBL5454754

SCHEMBL5454754

COC(=O)c1ccsc1-c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 2/20 0.50
MAPT P10636 7/20 0.49
MEN1 O00255 4/20 0.49
KMT2A Q03164 4/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
GAA P10253 2/20 0.49
HTT P42858 1/20 0.49
POLB P06746 1/20 0.48
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CA9 Q16790 1/20 0.44
PTGS1 P23219 1/20 0.44
ALDH1A1 P00352 2/20 0.43
MAPK8 P45983 1/20 0.43
RECQL P46063 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
LMNA P02545 1/20 0.43
THRB P10828 1/20 0.43
RAB9A P51151 3/20 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
SCHEMBL24208929 0.85 MAPT (0.62) MAPTMEN1KMT2ASMN1; SMN2GAA
SCHEMBL17010936 0.84 PTGS1 (0.53) SLC6A3MEN1KMT2ASMN1; SMN2POLB
SCHEMBL5949858 0.83 SLC6A4 (0.54) MAPTMEN1KMT2ASMN1; SMN2GAA
SCHEMBL5950082 0.81 MAPT (0.50) MAPTMEN1KMT2ASMN1; SMN2HTT
SCHEMBL5445652 0.80 PTGS1 (0.49) MEN1KMT2ASMN1; SMN2POLBCA12
SCHEMBL14564435 0.80 ALDH1A1 (0.49) MAPTMEN1KMT2ASMN1; SMN2HTT
SCHEMBL5445969 0.78 PTGS1 (0.48) MAPTMEN1KMT2ASMN1; SMN2GAA
SCHEMBL3321379 0.78 KDM4E (0.56) MAPTMEN1KMT2ASMN1; SMN2GAA
SCHEMBL5800451 0.76 ALDH1A1 (0.47) MAPTMEN1KMT2ASMN1; SMN2POLB
SCHEMBL15775647 0.75 SLC6A3 (0.53) SLC6A3MEN1KMT2ASMN1; SMN2POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070054902-A1 Isoxazole derivatives as peroxisome proliferator-activated receptors agonists SHIONOGI & CO., LTD. (JP) 2007-03-08 US disclosed
US-20070054902-A1 Isoxazole derivatives as peroxisome proliferator-activated receptors agonists SHIONOGI & CO., LTD. (JP) 2007-03-08 US disclosed
US-20070054902-A1 Isoxazole derivatives as peroxisome proliferator-activated receptors agonists SHIONOGI & CO., LTD. (JP) 2007-03-08 US disclosed
EP-1690538-A1 ISOXAZOLE DERIVATIVE HAVING AGONISTIC ACTIVITY AGAINST PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR SHIONOGI & CO., LTD. (JP) 2006-08-16 EP disclosed
US-20060148887-A1 Chemical compounds OXFORD FINANCE LLC, AS COLLATERAL AGENT 2006-07-06 US disclosed
US-7034053-B2 Phenethanolamine derivatives, compositions, and their use as agonists at atypical beta-adrenoreceptors SMITHKLINE BEECHAM CORPORATION (US) 2006-04-25 US disclosed
EP-1366033-B1 CHEMICAL COMPOUNDS GLAXO GROUP LTD (GB) 2005-04-27 EP disclosed
US-20040106672-A1 beta-adrenoceptor agonist for the prevention or treatment of obesity; Suitable compounds of formula (I) of the invention include:2-(3-{2R-[2-(3-Chlorophenyl)-2R-hydroxyl-ethylamino]propylamino}phenyl)furan-3-carboxylic acid B3AR THERAPEUTICS, INC. 2004-06-03 US disclosed
CN-1487928-A Compound (I) 2004-04-07 CN disclosed
EP-1366033-A1 CHEMICAL COMPOUNDS GLAXO GROUP LIMITED (GB) 2003-12-03 EP disclosed
WO-2002060885-A1 CHEMICAL COMPOUNDS GLAXO GROUP LIMITED (GB) 2002-08-08 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-20040106672-A1 beta-adrenoceptor agonist for the prevention or treatment of obesity; Suitable compounds of formula (I) of the invention include:2-(3-{2R-[2-(3-Chlorophenyl)-2R-hydroxyl-ethylamino]propylamino}phenyl)furan-3-carboxylic acid ADRB3, ADRB1, ADRB2 SLC6A3 436/4885MAPT 4140/4885MEN1 4297/4885
US-20060148887-A1 Chemical compounds ADRB3, GPR119, ADRB1 SLC6A3 427/4885MAPT 3892/4885MEN1 3551/4885
US-20070054902-A1 Isoxazole derivatives as peroxisome proliferator-activated receptors agonists NR1H3, NR1H2, RXRA SLC6A3 2080/4885MAPT 4429/4885MEN1 4329/4885

“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.