SCHEMBL948645

SCHEMBL948645

CC(C)(C)OC(=O)CCC(=O)NC(=O)C1CCc2ncc(NC(=O)c3ccccc3)c(=O)n21

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2 P00734 1/20 0.41
F7 P08709 1/20 0.41
F3 P13726 1/20 0.41
KDM4E B2RXH2 2/20 0.35
PKM P14618 1/20 0.35
CCR8 P51685 1/20 0.35
NPC1 O15118 3/20 0.34
RAB9A P51151 3/20 0.34
SMN1; SMN2 Q16637 3/20 0.34
TP53 P04637 2/20 0.34
HDAC1 Q13547 5/20 0.34
MAPT P10636 2/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2C19 P33261 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34
USP30 Q70CQ3 1/20 0.34
HTR2C P28335 1/20 0.34
SLC6A4 P31645 1/20 0.34
PI4KA P42356 1/20 0.34

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
SCHEMBL949469 0.88 F2 (0.44) F2F7F3KDM4ENPC1
SCHEMBL951229 0.80 F2 (0.47) F2F7F3KDM4ECCR8
SCHEMBL948643 0.80 F2 (0.39) F2F7F3KDM4EPKM
SCHEMBL950990 0.80 KMT2A (0.45) F2F7F3KDM4ENPC1
SCHEMBL12450691 0.79 F2 (0.44) F2F7F3KDM4EPKM
SCHEMBL12914550 0.78 RAB9A (0.44) F2F7F3KDM4ENPC1
SCHEMBL12450686 0.78 F2 (0.39) F2F7F3HDAC1HDAC3
SCHEMBL949311 0.77 RAB9A (0.43) F2F7F3KDM4ENPC1
Lithium Ion SCHEMBL949312 0.76 RAB9A (0.42) F2F7F3KDM4ENPC1
SCHEMBL12946456 0.74 RAB9A (0.44) F2F7F3KDM4EPKM

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 14 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-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 F2 1406/4885F7 1058/4885F3 727/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN F2 1394/4885F7 994/4885F3 688/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 F2 1406/4885F7 1058/4885F3 727/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 F2 1406/4885F7 1058/4885F3 727/4885

“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.