SCHEMBL12914544

SCHEMBL12914544

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 3/20 0.53
GZMB P10144 1/20 0.48
CASP1 P29466 2/20 0.47
AGTR2 P50052 4/20 0.47
AGTR1 P30556 3/20 0.47
FNTA P49354 1/20 0.44
FNTB P49356 1/20 0.44
PGGT1B P53609 1/20 0.44
NMUR2 Q9GZQ4 1/20 0.44
NMUR1 Q9HB89 1/20 0.44

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
SCHEMBL27492383 1.00 OPRD1 (0.53) OPRD1GZMBCASP1AGTR2AGTR1
SCHEMBL13201568 0.92 OPRD1 (0.52) OPRD1AGTR2AGTR1FNTAFNTB
SCHEMBL952096 0.86 OPRD1 (0.56) OPRD1AGTR2AGTR1FNTAFNTB
SCHEMBL12914540 0.85 SLC6A2 (0.54) CASP1AGTR2AGTR1NMUR2NMUR1
SCHEMBL646710 0.85 SLC6A2 (0.54) CASP1AGTR2AGTR1NMUR2NMUR1
SCHEMBL12914542 0.85 CASP1 (0.48) CASP1
SCHEMBL949169 0.85 CASP1 (0.48) CASP1
SCHEMBL12914512 0.83 OPRM1 (0.46) CASP1
SCHEMBL645812 0.83 OPRM1 (0.46) CASP1
SCHEMBL12914541 0.83 CASP1 (0.44) CASP1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 US disclosed
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 US disclosed
US-7772366-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-10 US disclosed
US-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 US disclosed
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 OPRD1 3475/4885GZMB 2387/4885CASP1 5/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 OPRD1 3475/4885GZMB 2387/4885CASP1 5/4885

“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.