SCHEMBL949978

SCHEMBL949978

CC(C(=O)O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O

nearest known ligand 0.69

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 7/20 0.69
IL1B P01584 4/20 0.69
RAB9A P51151 4/20 0.48
NPC1 O15118 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
POLB P06746 2/20 0.47
KDM4E B2RXH2 2/20 0.45
ALDH1A1 P00352 1/20 0.45
HPGD P15428 1/20 0.45
MAPT P10636 1/20 0.44
HTT P42858 1/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44

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
SCHEMBL949353 0.93 CASP1 (0.62) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL949344 0.92 CASP1 (0.60) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL2800038 0.90 CASP1 (0.66) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL952135 0.88 CASP1 (0.58) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL27475184 0.87 CASP1 (0.70) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL951246 0.86 CASP1 (0.54) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL950078 0.84 CASP1 (0.54) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL948946 0.84 CASP1 (0.52) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL4456720 0.83 CASP1 (1.00) CASP1IL1BRAB9ANPC1SMN1; SMN2
SCHEMBL8641733 0.82 CASP1 (0.56) 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 11 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
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
CN-1192035-C Inhibitors of interleukin-1'beta' converting enzyme VERTEX PHARMA (US) 2005-03-09 CN 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-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
CN-1159196-A Inhibitors of interleukin-1'beta' converting enzyme VERTEX PHARMA (US) 1997-09-10 CN 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 (3 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 1/4885RAB9A 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.