SCHEMBL12450459

SCHEMBL12450459

O=C(O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)OCCc2ccccc2)c1=O)C(=O)COC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.54

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 9/20 0.54
IL1B P01584 1/20 0.50
ELANE P08246 2/20 0.47
CASP3 P42574 8/20 0.46
CASP6 P55212 6/20 0.46
CASP8 Q14790 6/20 0.46
CTRC Q99895 1/20 0.43

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
SCHEMBL12914456 0.91 CASP1 (0.62) CASP1IL1BCASP3CASP6CASP8
SCHEMBL645752 0.91 CASP1 (0.62) CASP1IL1BCASP3CASP6CASP8
SCHEMBL950212 0.80 CASP1 (0.61) CASP1IL1BELANE
SCHEMBL12450470 0.80 CASP1 (0.61) CASP1IL1BELANE
SCHEMBL4454200 0.79 CASP1 (0.77) CASP1IL1BELANECTRC
SCHEMBL950559 0.78 ELANE (0.53) CASP1IL1BELANECTRC
SCHEMBL647546 0.78 CASP3 (0.57) CASP1ELANECASP3CASP6CASP8
SCHEMBL951210 0.75 CASP1 (0.73) CASP1IL1BELANECTRC
SCHEMBL12450461 0.75 CASP1 (0.67) CASP1IL1BELANECTRC
SCHEMBL12450458 0.74 CASP1 (0.71) CASP1IL1BELANE

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 2 patents. 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
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 5/4885IL1B 1/4885ELANE 140/4885

“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.