SCHEMBL644954

SCHEMBL644954

CC(C)[C@H](NC(=O)[C@]1(Cc2ccc(O)cc2)NC(=O)CCC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 4/20 0.39
PRTN3 P24158 1/20 0.36
CASP1 P29466 3/20 0.35
CASP3 P42574 2/20 0.35
CASP8 Q14790 2/20 0.35
CASP7 P55210 1/20 0.35
HPGD P15428 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CASP6 P55212 1/20 0.33
BACE1 P56817 2/20 0.33
BACE2 Q9Y5Z0 2/20 0.33

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
SCHEMBL8968059 0.83 SMN1; SMN2 (0.35) HPGDSMN1; SMN2BACE1
SCHEMBL7694593 0.78 CASP1 (0.56) OPRD1PRTN3CASP1CASP3CASP7
SCHEMBL8330156 0.76 MEN1 (0.39) HPGDSMN1; SMN2
SCHEMBL7885355 0.75 MMP9 (0.42) OPRD1CASP1HPGDBACE1BACE2
SCHEMBL5943202 0.72 SSTR3 (0.45) SMN1; SMN2
SCHEMBL468592 0.72 MEN1 (0.43) HPGDSMN1; SMN2
SCHEMBL9575082 0.71 CASP1 (0.53) OPRD1PRTN3CASP1BACE1BACE2
SCHEMBL9839725 0.70 MEN1 (0.44) HPGDSMN1; SMN2
SCHEMBL8351160 0.69 MMP1 (0.45) BACE1
SCHEMBL7345143 0.68 PDF (0.49) HPGDSMN1; SMN2

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 49 patents — showing the first 20. 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-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 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
US-7772366-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-10 US disclosed
EP-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP disclosed
EP-2083014-A2 Inhibitors of interleukin-1ß converting enzyme Vertex Pharmceuticals Incorporated (US) 2009-07-29 EP 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
US-5874424-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-02-23 US disclosed
US-5856116-A THE STRUCTURE COORDINATES OF THE ENZYME MAY BE USED TO DESIGN NOVEL CLASSES OF ICE INHIBITORS. VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-01-05 US disclosed
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
US-5843904-A Inhibitors of interleukin-1βconverting enzyme VERTEX PHARMACEUTICALS, INC. (US) 1998-12-01 US disclosed
US-5756466-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INC. (US) 1998-05-26 US disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 US disclosed
US-5656627-A USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1997-08-12 US disclosed
EP-0765388-A1 CRYSTAL STRUCTURE AND MUTANTS OF INTERLEUKIN-1BETA(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1997-04-02 EP disclosed
WO-1995035367-A1 CRYSTAL STRUCTURE AND MUTANTS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1995-12-28 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 (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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B OPRD1 2163/4885PRTN3 1773/4885CASP1 6/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B OPRD1 2163/4885PRTN3 1773/4885CASP1 6/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 OPRD1 3475/4885PRTN3 1274/4885CASP1 5/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 OPRD1 3475/4885PRTN3 1274/4885CASP1 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.