SCHEMBL648550

SCHEMBL648550

O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)c4ccccc4)C(=O)N23)C(OCc2ccc(Cl)cc2)O1

nearest known ligand 0.60

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 11/20 0.60
CASP8 Q14790 5/20 0.60
CASP3 P42574 3/20 0.60
IL1B P01584 2/20 0.46
LCK P06239 8/20 0.45
MME P08473 1/20 0.44
ACE P12821 1/20 0.44

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
SCHEMBL2218068 1.00 CASP1 (0.60) CASP1CASP8CASP3IL1BLCK
SCHEMBL645072 0.95 CASP1 (0.64) CASP1CASP8CASP3IL1BLCK
SCHEMBL646077 0.95 CASP1 (0.64) CASP1CASP8CASP3IL1BLCK
SCHEMBL647045 0.95 CASP1 (0.64) CASP1CASP8CASP3IL1BLCK
SCHEMBL10200180 0.95 CASP1 (0.64) CASP1CASP8CASP3IL1BLCK
SCHEMBL1409818 0.95 CASP1 (0.64) CASP1CASP8CASP3IL1BLCK
SCHEMBL10200229 0.93 CASP1 (0.62) CASP1CASP8CASP3IL1BLCK
SCHEMBL1410320 0.92 CASP1 (0.60) CASP1CASP8CASP3IL1BLCK
SCHEMBL10200136 0.91 CASP1 (0.60) CASP1CASP8CASP3IL1BLCK
SCHEMBL644708 0.91 CASP1 (0.62) CASP1CASP8CASP3IL1BLCK

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-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-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-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 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-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885CASP8 131/4885CASP3 85/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885CASP8 115/4885CASP3 67/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885CASP8 123/4885CASP3 73/4885

“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.