SCHEMBL12450947

SCHEMBL12450947

O=C[C@H](CC(=O)O)NC(=O)CN1CC(=O)N(Cc2ccccc2)CC(NC(=O)OCc2ccccc2)C1=O

nearest known ligand 0.55

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 7/20 0.55
CTSL P07711 1/20 0.44
CTSB P07858 1/20 0.44
CASP3 P42574 3/20 0.41
F2 P00734 2/20 0.40
F10 P00742 1/20 0.39
CASP9 P55211 2/20 0.38
CASP8 Q14790 2/20 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
SCHEMBL13637760 0.87 CASP1 (0.55) CASP1CTSLCTSBCASP3F2
SCHEMBL12914629 0.85 CASP1 (0.53) CASP1CTSLCTSB
SCHEMBL949976 0.85 CASP1 (0.53) CASP1CTSLCTSB
SCHEMBL14370035 0.85 CASP1 (0.53) CASP1CTSLCTSB
Trifluoroacetic Acid SCHEMBL948555 0.83 CASP1 (0.51) CASP1CTSLCTSBCASP3F2
Trifluoroacetic Acid SCHEMBL948554 0.83 CASP1 (0.51) CASP1CTSLCTSBCASP3F2
SCHEMBL12450523 0.80 CASP1 (0.47) CASP1CTSLCTSBCASP3F2
SCHEMBL12450524 0.79 CASP1 (0.46) CASP1CTSLCTSBCASP3
SCHEMBL10199329 0.77 CASP1 (0.53) CASP1CTSL
SCHEMBL8189734 0.77 CASP3 (0.52) CASP1CTSLCTSBCASP3

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 1 patent. 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

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

For each of this compound's patents that has machine-readable text (1 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-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CASP1 5/4885CTSL 105/4885CTSB 61/4885

“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.