SCHEMBL79538

SCHEMBL79538

CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)CBr

nearest known ligand 0.54

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 14/20 0.54
SYK P43405 1/20 0.53
CTSK P43235 2/20 0.50
CTSL P07711 1/20 0.49
CTSB P07858 1/20 0.49
CTSS P25774 1/20 0.49
KLK7 P49862 1/20 0.48
KLK5 Q9Y337 1/20 0.48
PPARA Q07869 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
SCHEMBL79537 1.00 CASP1 (0.54) CASP1SYKCTSKCTSLCTSB
SCHEMBL17261861 0.92 CTSK (0.52) CASP1SYKCTSKCTSLCTSB
SCHEMBL12046896 0.91 CASP1 (0.56) CASP1SYKCTSKCTSLCTSB
SCHEMBL626800 0.90 CASP3 (0.49) CASP1SYKCTSKCTSLCTSB
SCHEMBL4422741 0.90 CASP3 (0.49) CASP1SYKCTSKCTSLCTSB
SCHEMBL10074125 0.90 CASP3 (0.49) CASP1SYKCTSKCTSLCTSB
SCHEMBL87319 0.89 SYK (0.57) CASP1SYKCTSKCTSLCTSB
SCHEMBL17731584 0.88 CASP1 (0.54) CASP1SYKCTSKCTSLCTSB
SCHEMBL2775895 0.88 PPARA (0.57) CASP1SYKCTSKCTSLCTSB
SCHEMBL478289 0.88 PPARA (0.57) CASP1SYKCTSKCTSLCTSB

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 37 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-8071618-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-06 US disclosed
US-8071618-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-06 US disclosed
US-7923433-B2 Activity-based probes and methods of their preparation and use ACTIVX BIOSCIENCES, INC. (US) 2011-04-12 US disclosed
US-7923433-B2 Activity-based probes and methods of their preparation and use ACTIVX BIOSCIENCES, INC. (US) 2011-04-12 US disclosed
US-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-03 US disclosed
US-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-03 US disclosed
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-12 US disclosed
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-12 US disclosed
US-20030236296-A1 Novel interleukin-1beta converting enzyme inhibitors THE PROCTER & GAMBLE COMPANY 2003-12-25 US disclosed
WO-2003106460-A1 NOVEL INTERLEUKIN-1 BETA CONVERTING ENZYME INHIBITORS THE PROCTER & GAMBLE COMPANY (US) 2003-12-24 WO disclosed
WO-2003104231-A1 NOVEL INTERLEUKIN-1β CONVERTING ENZYME INHIBITORS THE PROCTER & GAMBLE COMPANY (US) 2003-12-18 WO disclosed
EP-0946502-B1 SULFONAMIDE INTERLEUKIN-BETA CONVERTING ENZYME INHIBITORS WARNER LAMBERT CO (US) 2002-12-18 EP disclosed
US-20020156094-A1 Sulfonamide interleukin-1beta converting enzyme inhibitors WARNER-LAMBERT COMPANY 2002-10-24 US disclosed
US-6316415-B1 INHIBITORS OF INTERLEUKIN-1.BETA. CONVERTING ENZYME THAT HAVE THE TREATMENT OF STROKE, REPERFUSION INJURY, ALZHEIMER'S DISEASE, SHIGELLOSIS, INFLAMMATORY DISEASES, SEPTIC SHOCK AND TO AN INHIBITOR OF INTERLEUKIN-1.BETA. CONVERTING ENZYME. BASF AKTIENGESELLSCHAFT (DE) 2001-11-13 US disclosed
EP-0946502-A1 SULFONAMIDE INTERLEUKIN-BETA CONVERTING ENZYME INHIBITORS WARNER-LAMBERT COMPANY (US) 1999-10-06 EP disclosed
WO-1998016505-A1 SULFONAMIDE INTERLEUKIN-1β CONVERTING ENZYME INHIBITORS WARNER-LAMBERT COMPANY (US) 1998-04-23 WO disclosed
US-5710153-A INTERLEUKIN CONVERTING ENZYME INHIBITORS ONO PHRAMACEUTICAL CO., LTD. (JP) 1998-01-20 US disclosed
EP-0761680-A2 Tetrazole compounds having Interleukin-1beta converting enzyme inhibitory activity ONO PHARMACEUTICAL CO., LTD. (JP) 1997-03-12 EP 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-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF CASP3, CASP1, CASP5 CASP1 2/4885SYK 3348/4885CTSK 696/4885
US-20020156094-A1 Sulfonamide interleukin-1beta converting enzyme inhibitors IL1A, IL1B, IL1R1 CASP1 11/4885SYK 1651/4885CTSK 467/4885
US-20030236296-A1 Novel interleukin-1beta converting enzyme inhibitors IL1R1, IL1B, IL1RN CASP1 65/4885SYK 3739/4885CTSK 943/4885
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 CASP1 1/4885SYK 1687/4885CTSK 76/4885

“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.