SCHEMBL12450908

SCHEMBL12450908

O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCc2ncc(NC(=O)CCc3ccccc3)c(=O)n21

nearest known ligand 0.54

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 14/20 0.54
IL1B P01584 4/20 0.51
BCHE P06276 1/20 0.40
F2 P00734 1/20 0.40
F7 P08709 1/20 0.40
F3 P13726 1/20 0.40
MEN1 O00255 1/20 0.38
HTT P42858 1/20 0.38
RAB9A P51151 1/20 0.38
KMT2A Q03164 1/20 0.38
HSD17B10 Q99714 1/20 0.38

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
SCHEMBL12450527 0.93 CASP1 (0.47) CASP1IL1BBCHEF2F7
SCHEMBL12522515 0.92 CASP1 (0.43) CASP1IL1BBCHEF2F7
SCHEMBL949467 0.87 CASP1 (0.48) CASP1IL1BF2F7F3
SCHEMBL12450916 0.82 MEN1 (0.47) BCHEF2F7F3MEN1
SCHEMBL14370023 0.82 MEN1 (0.47) BCHEF2F7F3MEN1
SCHEMBL12522491 0.81 MEN1 (0.46) CASP1BCHEMEN1HTTRAB9A
SCHEMBL12450526 0.79 CASP3 (0.45) CASP1IL1B
SCHEMBL12522496 0.79 CASP3 (0.45) CASP1IL1B
SCHEMBL12946455 0.78 F2 (0.41) CASP1IL1BBCHEF2F7
SCHEMBL12522166 0.78 MEN1 (0.46) BCHEMEN1HTTRAB9AKMT2A

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 6 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
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
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 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 (3 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 CASP1 5/4885IL1B 1/4885BCHE 261/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CASP1 5/4885IL1B 1/4885BCHE 261/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP1 5/4885IL1B 1/4885BCHE 261/4885

“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.