SCHEMBL646595

SCHEMBL646595

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 1/20 0.55
CPA1 P15085 2/20 0.53
CPA2 P48052 1/20 0.53
CPA4 Q9UI42 1/20 0.53
FOLH1 Q04609 1/20 0.51
GRIA1 P42261 1/20 0.51
MME P08473 2/20 0.50
ACE P12821 2/20 0.50
MMP9 P14780 1/20 0.50
MMP8 P22894 1/20 0.50
ACE2 Q9BYF1 1/20 0.50
GNPAT O15228 1/20 0.48
CTSS P25774 1/20 0.48
CTSK P43235 1/20 0.48
OPRM1 P35372 1/20 0.47
OPRD1 P41143 1/20 0.47

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
SCHEMBL30073246 0.94 CASP1 (0.51) CASP1CPA1CPA2CPA4FOLH1
SCHEMBL2314756 0.90 CASP1 (0.61) CASP1CPA1CPA2CPA4FOLH1
SCHEMBL2314769 0.90 CASP1 (0.61) CASP1CPA1CPA2CPA4FOLH1
SCHEMBL11116006 0.89 CTSS (0.60) CPA1CPA2CPA4MMEACE2
SCHEMBL11116015 0.89 CTSS (0.60) CPA1CPA2CPA4MMEACE2
SCHEMBL7752844 0.89 CASP1 (0.55) CASP1CPA1CPA2CPA4FOLH1
SCHEMBL30123092 0.87 MME (0.51) CASP1CPA1FOLH1MMEACE
SCHEMBL30031739 0.86 CASP1 (0.55) CASP1CPA1CPA2CPA4GRIA1
SCHEMBL9292479 0.86 CPA1 (0.55) CASP1CPA1CPA2CPA4FOLH1
SCHEMBL9334753 0.86 CPA1 (0.55) CASP1CPA1CPA2CPA4FOLH1

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 34 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-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP disclosed
US-5756466-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INC. (US) 1998-05-26 US disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 US disclosed
US-5656627-A USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1997-08-12 US disclosed
EP-0784628-A1 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1997-07-23 EP disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 WO disclosed
WO-1995035308-A1 INHIBITORS 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 CASP1 6/4885CPA1 68/4885CPA2 411/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885CPA1 68/4885CPA2 411/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP1 5/4885CPA1 14/4885CPA2 90/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP1 5/4885CPA1 14/4885CPA2 90/4885

“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.