SCHEMBL645645

SCHEMBL645645

CC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSc3nnnn3-c3ccccc3)N2C1=O

nearest known ligand 0.50

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 7/20 0.50
IL1B P01584 2/20 0.47
LCK P06239 9/20 0.43
ALDH1A1 P00352 2/20 0.42
TSHR P16473 1/20 0.42
HTT P42858 1/20 0.42
MME P08473 1/20 0.42
ACE P12821 1/20 0.42

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
SCHEMBL647266 1.00 CASP1 (0.50) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL1410049 0.93 CASP1 (0.51) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL10247735 0.93 CASP1 (0.60) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL648494 0.93 CASP1 (0.60) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL645894 0.93 CASP1 (0.60) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL1409673 0.92 CASP1 (0.43) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL647295 0.91 CASP1 (0.46) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL647722 0.91 CASP1 (0.46) CASP1IL1BLCKALDH1A1TSHR
SCHEMBL10200457 0.89 CASP1 (0.50) CASP1IL1BLCKMMEACE
SCHEMBL1409995 0.86 CASP1 (0.45) CASP1IL1BLCKALDH1A1TSHR

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 4 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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 3/4885LCK 3586/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885IL1B 2/4885LCK 3629/4885

“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.