SCHEMBL646086

SCHEMBL646086

O=C(O)CC(NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12)C(O)c1nc2cc(Cl)cc(Cl)c2o1

nearest known ligand 0.60

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 9/20 0.60
IL1B P01584 2/20 0.51
MME P08473 1/20 0.40
ACE P12821 1/20 0.40
CASP3 P42574 2/20 0.39
CASP8 Q14790 2/20 0.39
LCK P06239 10/20 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
SCHEMBL2223156 0.92 CASP1 (0.52) CASP1IL1BMMEACECASP3
SCHEMBL645660 0.87 CASP1 (0.43) CASP1IL1BMMEACECASP3
SCHEMBL648084 0.86 CASP1 (0.59) CASP1IL1BMMEACECASP3
SCHEMBL645261 0.86 CASP1 (0.59) CASP1IL1BMMEACECASP3
SCHEMBL1409976 0.80 CASP1 (0.51) CASP1IL1BCASP3CASP8LCK
SCHEMBL8409442 0.79 CASP1 (0.36) CASP1IL1BCASP3CASP8LCK
SCHEMBL2216912 0.79 CASP1 (0.36) CASP1IL1BCASP3CASP8LCK
SCHEMBL644781 0.76 CASP1 (0.62) CASP1IL1BMMEACECASP3
SCHEMBL2218994 0.76 CASP1 (1.00) CASP1IL1BMMEACECASP3
SCHEMBL8248977 0.76 CASP1 (1.00) CASP1IL1BMMEACECASP3

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 7 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
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
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-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 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 6/4885IL1B 3/4885MME 279/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885IL1B 2/4885MME 327/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885IL1B 2/4885MME 314/4885

“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.