SCHEMBL647007

SCHEMBL647007

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(OC(=O)c1c(Cl)cccc1Cl)C(=O)C(OC(=O)c1c(Cl)cccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

nearest known ligand 0.50

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 17/20 0.50
CASP6 P55212 10/20 0.50
CASP8 Q14790 10/20 0.50
CASP1 P29466 3/20 0.45
CASP7 P55210 3/20 0.45
CASP9 P55211 2/20 0.45
CASP10 Q92851 1/20 0.43

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
SCHEMBL8247253 0.86 CASP3 (0.67) CASP3CASP6CASP8CASP1
SCHEMBL7745119 0.86 CASP3 (0.67) CASP3CASP6CASP8CASP1
SCHEMBL645918 0.86 CASP3 (0.57) CASP3CASP6CASP8CASP1CASP7
SCHEMBL614741 0.81 CASP3 (0.62) CASP3CASP6CASP8CASP1CASP7
SCHEMBL3140616 0.81 CASP3 (0.62) CASP3CASP6CASP8CASP1CASP7
SCHEMBL811863 0.80 CASP3 (0.55) CASP3CASP8CASP1CASP7CASP9
SCHEMBL28840715 0.80 CASP3 (0.55) CASP3CASP8CASP1CASP7CASP9
SCHEMBL18740358 0.80 CASP3 (0.58) CASP3CASP8CASP1CASP7CASP9
SCHEMBL13197161 0.80 CASP1 (0.59) CASP3CASP6CASP8CASP1CASP7
SCHEMBL7735626 0.80 CASP3 (0.51) CASP3CASP6CASP8CASP1CASP7

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 EP disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
EP-2083014-A2 Inhibitors of interleukin-1ß converting enzyme Vertex Pharmceuticals Incorporated (US) 2009-07-29 EP disclosed
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme BATCHELOR MARK J 2008-02-14 US disclosed
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2005-06-30 US disclosed
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2003-12-04 US disclosed
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 US disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 US disclosed
US-5985863-A PHARMACEUTICAL COMPOSITIONS FOR DECREASING THE PRODUCTION OF INTERFERON-GAMMA INDUCING FACTOR (IGIF), AND INTERFERON-GAMMA (IFN-GAMMA) COMPRISING COMPOUND WHICH INHIBITS INTERLEUKIN-1.BETA. CONVERTING ENZYME (ICE) VERTEX PHARMACEUTICALS, INC. (US) 1999-11-16 US disclosed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 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 (5 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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP3 85/4885CASP6 89/4885CASP8 131/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP3 85/4885CASP6 89/4885CASP8 131/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP3 67/4885CASP6 58/4885CASP8 115/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP3 73/4885CASP6 63/4885CASP8 123/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B CASP3 75/4885CASP6 58/4885CASP8 120/4885

“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.