SCHEMBL950497

SCHEMBL950497

CC(C)(C)OC(=O)C[C@H](NC(=O)CN1C(=O)[C@@H](NC(=O)CCc2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21)[C@@H](O)c1ncc(-c2c(Cl)cccc2Cl)o1

nearest known ligand 0.43

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 2/20 0.43
XIAP P98170 7/20 0.36
CYP3A4 P08684 4/20 0.36
FAAH O00519 4/20 0.33
SCN9A Q15858 1/20 0.33
CCKBR P32239 1/20 0.32

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
SCHEMBL950496 1.00 CASP1 (0.43) CASP1XIAPCYP3A4FAAHSCN9A
SCHEMBL951591 0.88 CASP1 (0.43) CASP1XIAPCYP3A4SCN9A
SCHEMBL951590 0.88 CASP1 (0.43) CASP1XIAPCYP3A4SCN9A
SCHEMBL12914486 0.80 CASP1 (0.45) CASP1XIAPCYP3A4
SCHEMBL948838 0.80 CASP1 (0.45) CASP1XIAPCYP3A4
SCHEMBL948837 0.80 CASP1 (0.45) CASP1XIAPCYP3A4
SCHEMBL650470 0.78 CASP1 (0.50) CASP1XIAPCYP3A4FAAHSCN9A
SCHEMBL12450533 0.78 CASP1 (0.47) CASP1XIAPCYP3A4FAAH
SCHEMBL645504 0.78 CASP1 (0.45) CASP1XIAPCYP3A4SCN9A
SCHEMBL645505 0.78 CASP1 (0.45) CASP1XIAPCYP3A4SCN9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 US disclosed
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 US disclosed
US-7772366-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-10 US disclosed
US-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 US disclosed
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2002-07-25 US disclosed
US-6420522-B1 ENZYME INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2002-07-16 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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP1 5/4885XIAP 366/4885CYP3A4 1687/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN CASP1 6/4885XIAP 361/4885CYP3A4 1678/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP1 5/4885XIAP 366/4885CYP3A4 1687/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP1 5/4885XIAP 366/4885CYP3A4 1687/4885

“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.