SCHEMBL948442

SCHEMBL948442

CC(C)(C)OC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12

nearest known ligand 0.54

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MME P08473 2/20 0.54
ACE P12821 2/20 0.54
CASP1 P29466 8/20 0.48
LCK P06239 8/20 0.45
CASP3 P42574 2/20 0.45
CASP8 Q14790 2/20 0.45
IL1B P01584 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
SCHEMBL948444 1.00 MME (0.54) MMEACECASP1LCKCASP3
SCHEMBL10200744 0.91 ACE (0.44) MMEACECASP1LCKCASP3
SCHEMBL948986 0.88 ACE (0.52) MMEACE
SCHEMBL948988 0.88 ACE (0.52) MMEACE
SCHEMBL13139831 0.87 MME (0.58) MMEACECASP1LCKIL1B
SCHEMBL10248571 0.87 MME (0.58) MMEACECASP1LCKIL1B
SCHEMBL10200777 0.87 MME (0.58) MMEACECASP1LCKIL1B
SCHEMBL645727 0.87 ACE (0.68) MMEACECASP1LCKCASP3
SCHEMBL645030 0.87 ACE (0.68) MMEACECASP1LCKCASP3
SCHEMBL1409780 0.86 CASP1 (0.64) MMEACECASP1LCKCASP3

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 16 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
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 EP disclosed
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 US disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
EP-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP disclosed
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme BATCHELOR MARK J 2008-02-14 US disclosed
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 US disclosed
EP-1394175-A1 Inhibitors of interleukin-1beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2004-03-03 EP disclosed
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2003-12-04 US disclosed
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2002-07-25 US disclosed
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 US disclosed
US-6420522-B1 ENZYME INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2002-07-16 US disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 US disclosed
US-6103711-A INTERLEUKIN-1 MEDIATED DISEASES; ANTIINFLAMMATORY AND -CARCINOGENIC AGENTS; AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED (US) 2000-08-15 US disclosed
US-5973111-A NOVEL COMPOUNDS THAT ARE CAPABLE OF BINDING TO THE ACTIVE SITE OF INTERLEUKIN-1B-CONVERTING ENZYME (ICE) AND INHIBITING ACTIVITY OF THAT ENZYME; ADMINISTERING TO TREAT INFLAMMATORY, AUTOIMMUNE, AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1999-10-26 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 (5 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-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN MME 90/4885ACE 5/4885CASP1 6/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 MME 327/4885ACE 19/4885CASP1 5/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 MME 97/4885ACE 6/4885CASP1 5/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B MME 271/4885ACE 20/4885CASP1 6/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 MME 97/4885ACE 6/4885CASP1 5/4885

“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.