SCHEMBL952096

SCHEMBL952096

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)C(=O)C(=O)O)C(C)C

nearest known ligand 0.56

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 6/20 0.56
AGTR1 P30556 2/20 0.47
AGTR2 P50052 2/20 0.47
FNTA P49354 1/20 0.47
FNTB P49356 1/20 0.47
PGGT1B P53609 1/20 0.47
NMUR2 Q9GZQ4 1/20 0.46
NMUR1 Q9HB89 1/20 0.46
SLC6A2 P23975 1/20 0.46

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
SCHEMBL27492383 0.86 OPRD1 (0.53) OPRD1AGTR1AGTR2FNTAFNTB
SCHEMBL12914544 0.86 OPRD1 (0.53) OPRD1AGTR1AGTR2FNTAFNTB
SCHEMBL13201568 0.85 OPRD1 (0.52) OPRD1AGTR1AGTR2FNTAFNTB
SCHEMBL4394011 0.76 XIAP (0.60) FNTAFNTBPGGT1B
SCHEMBL29382229 0.75 OPRD1 (0.83) OPRD1
SCHEMBL9409972 0.74 FNTA (0.60) OPRD1AGTR1AGTR2FNTAFNTB
SCHEMBL9409955 0.74 FNTA (0.60) OPRD1AGTR1AGTR2FNTAFNTB
SCHEMBL9409964 0.74 FNTA (0.60) OPRD1AGTR1AGTR2FNTAFNTB
SCHEMBL9409861 0.73 FNTA (0.60) OPRD1FNTAFNTBPGGT1B
SCHEMBL9409851 0.73 FNTA (0.60) OPRD1FNTAFNTBPGGT1B

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 15 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
EP-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP 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
EP-1394175-A1 Inhibitors of interleukin-1beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2004-03-03 EP 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
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
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 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

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 OPRD1 3475/4885AGTR1 141/4885AGTR2 647/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN OPRD1 3498/4885AGTR1 145/4885AGTR2 636/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 OPRD1 3475/4885AGTR1 141/4885AGTR2 647/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 OPRD1 3475/4885AGTR1 141/4885AGTR2 647/4885

“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.