SCHEMBL951513

SCHEMBL951513

O=C(O)C[C@H](NC(=O)c1nc2n(c(=O)c1NC(=O)CCc1ccccc1)CCC2)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 4/20 0.41
ACHE P22303 4/20 0.35
APP P05067 2/20 0.35
BACE1 P56817 1/20 0.35
BCHE P06276 2/20 0.34
RAB9A P51151 2/20 0.33
CCKBR P32239 1/20 0.33
NPC1 O15118 1/20 0.33
CASP1 P29466 1/20 0.32
CASP7 P55210 1/20 0.32
CASP8 Q14790 1/20 0.32
MAPT P10636 2/20 0.32
ALDH1A1 P00352 2/20 0.32
TP53 P04637 1/20 0.32
KDM4E B2RXH2 1/20 0.32
HPGD P15428 1/20 0.32

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
SCHEMBL951168 0.86 FAAH (0.34) MAPTKDM4E
SCHEMBL949799 0.81 MAPT (0.33) ACHEAPPBACE1MAPTALDH1A1
SCHEMBL7740627 0.81 CASP3 (0.43) CASP3ACHEAPPBACE1BCHE
SCHEMBL12450525 0.77 CASP3 (0.40) CASP3BCHERAB9ANPC1CASP1
SCHEMBL949670 0.76 CASP1 (0.49) ACHEAPPBACE1BCHECASP1
SCHEMBL8643944 0.76 ACHE (0.33) ACHEAPPBACE1BCHERAB9A
SCHEMBL8642026 0.75 ACHE (0.32) ACHEAPPBACE1BCHERAB9A
SCHEMBL951060 0.74 ACHE (0.49) ACHEAPPBACE1BCHENPC1
SCHEMBL950037 0.74 ACHE (0.37) ACHEAPPBACE1BCHERAB9A
SCHEMBL12450478 0.74 CASP1 (0.58) CASP3CASP1

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 13 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
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 CASP3 542/4885ACHE 155/4885APP 42/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN CASP3 555/4885ACHE 154/4885APP 50/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP3 542/4885ACHE 155/4885APP 42/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP3 542/4885ACHE 155/4885APP 42/4885

“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.