SCHEMBL6801541

SCHEMBL6801541

O=C(COC(=O)c1c(Cl)cccc1Cl)COC(=O)c1c(Cl)cccc1Cl.O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 14/20 0.59
CASP3 P42574 4/20 0.53
CASP6 P55212 2/20 0.51
CASP8 Q14790 2/20 0.51
MEN1 O00255 1/20 0.48
ALDH1A1 P00352 1/20 0.48
LMNA P02545 1/20 0.48
MAPT P10636 1/20 0.48
PTPN7 P35236 1/20 0.48
OPRM1 P35372 1/20 0.48
OPRK1 P41145 1/20 0.48
HTT P42858 1/20 0.48
DUSP3 P51452 1/20 0.48
KMT2A Q03164 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
MME P08473 1/20 0.47
ECE1 P42892 1/20 0.47

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
SCHEMBL6281724 1.00 CASP1 (0.59) CASP1CASP3CASP6CASP8MEN1
SCHEMBL6802721 0.90 CASP3 (0.55) CASP1CASP3CASP6CASP8MEN1
SCHEMBL29802628 0.89 CASP1 (0.74) CASP1CASP3CASP6CASP8
SCHEMBL3686640 0.89 CASP1 (0.74) CASP1CASP3CASP6CASP8
SCHEMBL2035889 0.88 CASP1 (0.60) CASP1CASP3CASP6CASP8
SCHEMBL6795686 0.88 CASP1 (0.54) CASP1CASP3MMEECE1
SCHEMBL6911274 0.87 CASP1 (0.52) CASP1CASP3SMN1; SMN2MMEECE1
SCHEMBL6801048 0.87 CASP3 (0.52) CASP1CASP3CASP6CASP8ALDH1A1
SCHEMBL6801504 0.86 CASP1 (0.60) CASP1CASP3MMEECE1
SCHEMBL8510147 0.85 CASP1 (0.51) CASP1CASP3MEN1ALDH1A1KMT2A

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-20040009923-A1 Peptide analogs as irreversible interleukin-1beta protease inhibitors DOLLE ROLAND E (US) 2004-01-15 US claimed
US-6576614-B1 Administering methyl ketones or closed hemiketal derivatives of aspartic acid VERTEX PHARMACEUTICALS INCORPORATED 2003-06-10 US claimed
US-5985838-A TREATING INFECTIOUS DISEASE, RESPIRATORY DISEASE, INFLAMMATORY CONDITIONS, IMMUNE-BASED DISEASE, AUTO-IMMUNE DISEASE, BONE DISEASE, AND TUMORS VERTEX PHARMACEUTICALS, INC. (US) 1999-11-16 US claimed
EP-0623592-A1 Peptide analogs as irreversible interleukin-1beta protease inhibitors STERLING WINTHROP INC. (US) 1994-11-09 EP claimed
US-20040009923-A1 Peptide analogs as irreversible interleukin-1beta protease inhibitors DOLLE ROLAND E (US) 2004-01-15 US disclosed
US-6576614-B1 Administering methyl ketones or closed hemiketal derivatives of aspartic acid VERTEX PHARMACEUTICALS INCORPORATED 2003-06-10 US disclosed
EP-0623592-B1 Peptide analogs as irreversible interleukin-1beta protease inhibitors VERTEX PHARMA (US) 2001-06-27 EP disclosed
US-5985838-A TREATING INFECTIOUS DISEASE, RESPIRATORY DISEASE, INFLAMMATORY CONDITIONS, IMMUNE-BASED DISEASE, AUTO-IMMUNE DISEASE, BONE DISEASE, AND TUMORS VERTEX PHARMACEUTICALS, INC. (US) 1999-11-16 US disclosed
EP-0623592-A1 Peptide analogs as irreversible interleukin-1beta protease inhibitors STERLING WINTHROP INC. (US) 1994-11-09 EP 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-20040009923-A1 Peptide analogs as irreversible interleukin-1beta protease inhibitors IL1B, IL1A, IL1RN CASP1 6/4885CASP3 247/4885CASP6 153/4885

“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.