SCHEMBL645207

SCHEMBL645207

COCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccc(F)cc21

nearest known ligand 0.34

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
XIAP P98170 12/20 0.34
CASP1 P29466 8/20 0.34
IL1B P01584 2/20 0.34
CYP3A4 P08684 3/20 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
SCHEMBL13139808 0.94 XIAP (0.34) XIAPCASP1CYP3A4
SCHEMBL645818 0.92 XIAP (0.41) XIAPCASP1CYP3A4
SCHEMBL13139749 0.86 XIAP (0.41) XIAPCASP1CYP3A4
SCHEMBL10200578 0.85 CASP1 (0.35) XIAPCASP1CYP3A4
SCHEMBL10201948 0.85 CASP1 (0.40) XIAPCASP1IL1BCYP3A4
SCHEMBL12444209 0.85 CASP1 (0.40) XIAPCASP1CYP3A4
SCHEMBL646958 0.84 CASP1 (0.40) XIAPCASP1CYP3A4
SCHEMBL646935 0.84 CASP1 (0.42) XIAPCASP1CYP3A4
SCHEMBL10201965 0.84 XIAP (0.43) XIAPCASP1CYP3A4
SCHEMBL10201957 0.84 CASP1 (0.42) XIAPCASP1CYP3A4

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 8 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

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 XIAP 257/4885CASP1 6/4885IL1B 3/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B XIAP 257/4885CASP1 6/4885IL1B 3/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 XIAP 276/4885CASP1 5/4885IL1B 2/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 XIAP 267/4885CASP1 5/4885IL1B 2/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B XIAP 222/4885CASP1 6/4885IL1B 3/4885

“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.