SCHEMBL950528

SCHEMBL950528

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

nearest known ligand 0.70

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 7/20 0.70
IL1B P01584 3/20 0.60
RAB9A P51151 3/20 0.49
NPC1 O15118 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
POLB P06746 3/20 0.48
ELANE P08246 1/20 0.48
CTRC Q99895 1/20 0.48
MAPT P10636 1/20 0.48
HTT P42858 1/20 0.48
ALOX15 P16050 1/20 0.47
MAPK1 P28482 1/20 0.47
F2 P00734 1/20 0.46
PRSS1 P07477 1/20 0.46
GAA P10253 2/20 0.46
KDM4E B2RXH2 1/20 0.46
ALDH1A1 P00352 1/20 0.46
HPGD P15428 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
SCHEMBL646080 0.91 CASP1 (0.71) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL952175 0.90 CASP1 (0.73) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL948489 0.85 CASP1 (0.70) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL949241 0.84 CASP1 (0.63) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL951421 0.84 CASP1 (0.71) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL4458430 0.83 CASP1 (1.00) CASP1IL1BELANECTRCF2
SCHEMBL8643409 0.82 CASP1 (0.55) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL10200776 0.82 CASP1 (0.66) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL2801889 0.82 ELANE (0.65) CASP1IL1BRAB9ANPC1ELANE
SCHEMBL8401596 0.80 CASP1 (0.54) CASP1IL1BRAB9ANPC1SMN1; 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 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
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-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-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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP1 5/4885IL1B 1/4885RAB9A 2305/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN CASP1 6/4885IL1B 1/4885RAB9A 2339/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP1 5/4885IL1B 1/4885RAB9A 2305/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP1 5/4885IL1B 1/4885RAB9A 2305/4885

“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.