SCHEMBL10199398

SCHEMBL10199398

COc1cc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)nc2ccccc12

nearest known ligand 0.70

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 12/20 0.70
IL1B P01584 2/20 0.66
CASP3 P42574 2/20 0.45
CASP8 Q14790 2/20 0.45
LCK P06239 3/20 0.44
P2RY12 Q9H244 2/20 0.42
MME P08473 1/20 0.42
ACE P12821 1/20 0.42
DHODH Q02127 1/20 0.41

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
SCHEMBL10199375 0.87 CASP1 (0.76) CASP1IL1BCASP3CASP8LCK
SCHEMBL10199607 0.86 CASP1 (0.79) CASP1IL1BCASP3CASP8LCK
SCHEMBL10248058 0.86 CASP1 (0.53) CASP1IL1BP2RY12
SCHEMBL10199864 0.86 CASP1 (0.53) CASP1IL1BP2RY12
SCHEMBL1409742 0.84 CASP1 (0.76) CASP1IL1BLCKMMEACE
SCHEMBL645811 0.84 CASP1 (0.76) CASP1IL1BLCKMMEACE
SCHEMBL10199776 0.84 CASP1 (0.78) CASP1IL1BCASP3CASP8LCK
SCHEMBL8248977 0.83 CASP1 (1.00) CASP1IL1BCASP3CASP8LCK
SCHEMBL2218994 0.83 CASP1 (1.00) CASP1IL1BCASP3CASP8LCK
SCHEMBL645750 0.83 CASP1 (1.00) CASP1IL1BCASP3CASP8LCK

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 9 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-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-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-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-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

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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885IL1B 3/4885CASP3 85/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885IL1B 3/4885CASP3 85/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885IL1B 2/4885CASP3 67/4885

“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.