SCHEMBL5957533

SCHEMBL5957533

Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C#CCc3ccccc3)sc12

nearest known ligand 0.56

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 15/20 0.56
TP53 P04637 2/20 0.42
MMP13 P45452 1/20 0.39
SLC22A8 Q8TCC7 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
SCHEMBL5957452 0.94 TRPA1 (0.60) TRPA1TP53
SCHEMBL5957472 0.94 TRPA1 (0.60) TRPA1TP53
SCHEMBL5957576 0.92 TRPA1 (0.54) TRPA1TP53MMP13SLC22A8
SCHEMBL5957479 0.89 TRPA1 (0.49) TRPA1TP53MMP13SLC22A8
SCHEMBL5957740 0.88 TRPA1 (0.56) TRPA1TP53
SCHEMBL5957762 0.88 TRPA1 (0.48) TRPA1
SCHEMBL5957540 0.84 TRPA1 (0.54) TRPA1TP53MMP13SLC22A8
SCHEMBL5957494 0.83 TRPA1 (0.52) TRPA1TP53MMP13SLC22A8
SCHEMBL5957460 0.82 TRPA1 (0.49) TRPA1TP53
SCHEMBL5957983 0.82 MMP13 (0.45) TRPA1MMP13SLC22A8

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-20060040957-A1 BICYCLIC PYRIMIDINE MATRIX METALLOPROTEINASE INHIBITORS WARNER-LAMBERT COMPANY 2006-02-23 US claimed
EP-1362054-A1 BICYCLIC PYRIMIDINE MATRIX METALLOPROTEINASE INHIBITORS Warner-Lambert Company LLC (US) 2003-11-19 EP claimed
WO-2002064599-A1 BICYCLIC PYRIMIDINE MATRIX METALLOPROTEINASE INHIBITORS WARNER-LAMBERT COMPANY LLC (US) 2002-08-22 WO claimed
US-20060040957-A1 BICYCLIC PYRIMIDINE MATRIX METALLOPROTEINASE INHIBITORS WARNER-LAMBERT COMPANY 2006-02-23 US disclosed
EP-1530467-A2 COMBINATION OF AN ALLOSTERIC CARBOXYLIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 WITH CELECOXIB OR VALDECOXIB Warner-Lambert Company LLC (US) 2005-05-18 EP disclosed
EP-1530475-A2 PHARMACEUTICAL COMPOSITIONS COMPRISING AN ALLOSTERIC CARBOXYLIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 AND A SELECTIVE INHIBITOR OF CYCLOOXYGENASE-2 Warner-Lambert Company LLC (US) 2005-05-18 EP disclosed
US-20040019053-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with celecoxib or valdecoxib ROARK WILLIAM HOWARD (US) 2004-01-29 US disclosed
US-20040019054-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with a selective inhibitor of cyclooxygenase-2 that is not celecoxib or valdecoxib ROARK WILLIAM HOWARD (US) 2004-01-29 US disclosed
WO-2004006912-A2 COMBINATION OF AN ALLOSTERIC CARBOXYLIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 WITH CELECOXIB OR VALDECOXIB WARNER-LAMBERT COMPANY LLC (US) 2004-01-22 WO disclosed
WO-2004006931-A2 PHARMACEUTICAL COMPOSTIONS COMPRISING AN ALLOSTERIC CARBOXYLIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 AND A SELECTIVE INHIBITOR OF CYCLOOXYGENASE-2 WARNER-LAMBERT COMPANY LLC (US) 2004-01-22 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-20060040957-A1 BICYCLIC PYRIMIDINE MATRIX METALLOPROTEINASE INHIBITORS MMP13, MMP25, MMP15 TRPA1 3405/4885TP53 679/4885MMP13 1/4885
US-20040019053-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with celecoxib or valdecoxib MMP13, MMP11, MMP10 TRPA1 982/4885TP53 1698/4885MMP13 1/4885
US-20040019054-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with a selective inhibitor of cyclooxygenase-2 that is not celecoxib or valdecoxib MMP13, MMP11, MMP10 TRPA1 671/4885TP53 2718/4885MMP13 1/4885

“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.