SCHEMBL309870

SCHEMBL309870

COc1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.47
PTGS1 P23219 1/20 0.47
LMNA P02545 3/20 0.46
ALDH1A1 P00352 2/20 0.46
POLB P06746 1/20 0.46
KMT2A Q03164 6/20 0.43
MEN1 O00255 5/20 0.43
MAPT P10636 2/20 0.43
HTT P42858 2/20 0.43
MAPK1 P28482 2/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
L3MBTL1 Q9Y468 2/20 0.41
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
HPGD P15428 1/20 0.40
GAA P10253 2/20 0.40
TDP1 Q9NUW8 2/20 0.39
ALOX5 P09917 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
SCHEMBL15055314 0.85 CA2 (0.51) PTGS2PTGS1LMNAALDH1A1POLB
SCHEMBL16829550 0.85 PTGS1 (0.46) PTGS2PTGS1LMNAALDH1A1POLB
SCHEMBL31738317 0.84 PTGS1 (0.47) PTGS2PTGS1LMNAALDH1A1POLB
SCHEMBL12325099 0.83 PTGS1 (0.45) PTGS2PTGS1LMNAALDH1A1POLB
SCHEMBL4086848 0.83 KMT2A (0.48) PTGS2LMNAALDH1A1POLBKMT2A
SCHEMBL1171984 0.83 CYP19A1 (0.52) PTGS2LMNAALDH1A1POLBKMT2A
SCHEMBL13690358 0.83 SMN1; SMN2 (0.39) PTGS2PTGS1LMNAALDH1A1POLB
SCHEMBL2432024 0.82 MAPT (0.49) PTGS2LMNAALDH1A1POLBKMT2A
SCHEMBL16829294 0.82 ALDH1A1 (0.48) PTGS2PTGS1LMNAALDH1A1POLB
SCHEMBL8008016 0.81 PTGS1 (0.59) PTGS2PTGS1LMNAALDH1A1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8410100-B2 Pteridinone derivatives as PI3-kinases inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-04-02 US disclosed
EP-2552211-A1 INDAZOLYL-PYRIMIDINES AS KINASE INHIBITORS Glaxo Group Limited (GB) 2013-02-06 EP disclosed
EP-2552214-A1 PYRAZOLYL-PYRIMIDINES AS KINASE INHIBITORS Glaxo Group Limited (GB) 2013-02-06 EP disclosed
US-20130023534-A1 PYRAZOLYL-PYRIMIDINES AS KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2013-01-24 US disclosed
US-20130023534-A1 PYRAZOLYL-PYRIMIDINES AS KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2013-01-24 US disclosed
US-20130023534-A1 PYRAZOLYL-PYRIMIDINES AS KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2013-01-24 US disclosed
US-20130023532-A1 INDAZOLYL-PYRIMIDINES AS KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2013-01-24 US disclosed
US-20130023532-A1 INDAZOLYL-PYRIMIDINES AS KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2013-01-24 US disclosed
US-20130023532-A1 INDAZOLYL-PYRIMIDINES AS KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2013-01-24 US disclosed
US-8093253-B2 Leukotriene B4 inhibitors HOFFMANN-LA ROCHE INC. (US) 2012-01-10 US disclosed
EP-2250150-A1 LEUKOTRIENE B4 INHIBITORS F. Hoffmann-La Roche AG (CH) 2010-11-17 EP disclosed
EP-2114945-B1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2010-10-20 EP disclosed
US-20100099680-A1 PTERIDINONE DERIVATIVES AS P13-KINASES INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-22 US disclosed
EP-2114945-A1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS Boehringer Ingelheim International GmbH (DE) 2009-11-11 EP disclosed
WO-2009109483-A1 LEUKOTRIENE B4 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2009-09-11 WO disclosed
WO-2009109483-A1 LEUKOTRIENE B4 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2009-09-11 WO disclosed
US-20090227603-A1 LEUKOTRIENE B4 INHIBITORS DOMINIQUE ROMYR 2009-09-10 US disclosed
US-20090227603-A1 LEUKOTRIENE B4 INHIBITORS DOMINIQUE ROMYR 2009-09-10 US disclosed
WO-2008092831-A1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-08-07 WO disclosed
EP-1953163-A1 Pteridinone derivatives as PI3-kinases inhibitors Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2008-08-06 EP 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-20090227603-A1 LEUKOTRIENE B4 INHIBITORS LTB4R2, LTB4R, LTC4S PTGS2 40/4885PTGS1 31/4885LMNA 1300/4885
US-20100099680-A1 PTERIDINONE DERIVATIVES AS P13-KINASES INHIBITORS PIK3CA, PDPK1, PIK3C3 PTGS2 447/4885PTGS1 100/4885LMNA 3269/4885
US-20130023532-A1 INDAZOLYL-PYRIMIDINES AS KINASE INHIBITORS MAP3K19, MAP3K1, MAP3K20 PTGS2 2583/4885PTGS1 2217/4885LMNA 2844/4885
US-20130023534-A1 PYRAZOLYL-PYRIMIDINES AS KINASE INHIBITORS CDK2, MAP3K19, MAP3K1 PTGS2 3295/4885PTGS1 2678/4885LMNA 2550/4885

“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.