SCHEMBL4458430

SCHEMBL4458430

O=CC(CC(=O)O)NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 13/20 1.00
IL1B P01584 4/20 0.88
ELANE P08246 1/20 0.48
CTRC Q99895 1/20 0.48
GZMB P10144 1/20 0.43
CTSB P07858 1/20 0.42
F2 P00734 1/20 0.41
PRSS1 P07477 1/20 0.41

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
SCHEMBL12450638 0.93 CASP1 (1.00) CASP1IL1BELANECTRCGZMB
SCHEMBL4459947 0.93 CASP1 (1.00) CASP1IL1BELANECTRCGZMB
SCHEMBL4454531 0.92 CASP1 (1.00) CASP1IL1BELANECTRCGZMB
SCHEMBL5344787 0.89 CASP1 (1.00) CASP1IL1BELANEGZMBF2
SCHEMBL4456407 0.88 CASP1 (1.00) CASP1IL1BELANE
SCHEMBL12450464 0.86 CASP1 (0.86) CASP1IL1BELANECTRCCTSB
SCHEMBL14399361 0.84 CASP1 (0.83) CASP1IL1BELANECTRCCTSB
SCHEMBL12522163 0.84 CASP1 (0.83) CASP1IL1BELANECTRCCTSB
SCHEMBL950528 0.83 CASP1 (0.70) CASP1IL1BELANECTRCF2
SCHEMBL12914539 0.82 CASP1 (1.00) CASP1IL1BELANEGZMB

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 9 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-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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 CASP1 6/4885IL1B 1/4885ELANE 135/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP1 5/4885IL1B 1/4885ELANE 140/4885

“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.