SCHEMBL648576

SCHEMBL648576

CC(=O)N([C@H](C=O)CC(=O)O)N1C(=O)[C@@H](NC(=O)c2nccc3ccccc23)CN(C(=O)CO)c2cc(Cl)ccc21

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 10/20 0.42
XIAP P98170 8/20 0.34
DRD2 P14416 1/20 0.34
DRD1 P21728 1/20 0.34
CASP8 Q14790 4/20 0.32
RIPK1 Q13546 1/20 0.31
CYP3A4 P08684 1/20 0.31

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
SCHEMBL646460 0.93 CASP1 (0.45) CASP1XIAPCASP8CYP3A4
SCHEMBL647046 0.92 CASP1 (0.43) CASP1XIAPCASP8CYP3A4
SCHEMBL644969 0.85 CASP1 (0.42) CASP1XIAPDRD2CASP8CYP3A4
SCHEMBL647010 0.85 CASP1 (0.43) CASP1XIAPDRD2CASP8CYP3A4
SCHEMBL646096 0.83 CASP1 (0.46) CASP1DRD2CASP8
SCHEMBL5712919 0.79 CASP1 (0.46) CASP1DRD2CASP8
SCHEMBL10200604 0.79 CASP1 (0.43) CASP1XIAPDRD2DRD1CASP8
SCHEMBL5712985 0.79 CASP1 (0.48) CASP1XIAPRIPK1
SCHEMBL647356 0.76 XIAP (0.39) CASP1XIAPCYP3A4
SCHEMBL646936 0.76 XIAP (0.36) CASP1XIAPCYP3A4

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 10 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
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US 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-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 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 CASP1 6/4885XIAP 257/4885DRD2 4833/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885XIAP 257/4885DRD2 4833/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885XIAP 276/4885DRD2 4847/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885XIAP 267/4885DRD2 4845/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B CASP1 6/4885XIAP 222/4885DRD2 4850/4885

“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.