SCHEMBL12450934

SCHEMBL12450934

CC(C(=O)N[C@H](C=O)CC(=O)O)N1CCN(C(=O)CCc2ccccc2)CC(NC(=O)OCc2ccccc2)C1=O

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 8/20 0.51
▸ IL1B P01584 2/20 0.45
▸ CTSL P07711 4/20 0.41
▸ CTSK P43235 4/20 0.41
▸ CTSS P25774 3/20 0.41
▸ XIAP P98170 1/20 0.40
▸ BIRC3 Q13489 1/20 0.40
▸ BIRC2 Q13490 1/20 0.40
▸ HPGD P15428 1/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ CASP3 P42574 2/20 0.39
▸ CTSB P07858 1/20 0.39

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
SCHEMBL13197149 1.00 CASP1 (0.51) CASP1IL1BCTSLCTSKCTSS
SCHEMBL13201994 0.93 CTSK (0.43) CASP1CTSLCTSKCTSSXIAP
SCHEMBL14370033 0.90 CASP1 (0.52) CASP1IL1BXIAPBIRC3BIRC2
SCHEMBL950189 0.90 CASP1 (0.52) CASP1IL1BXIAPBIRC3BIRC2
SCHEMBL950190 0.90 CASP1 (0.52) CASP1IL1BXIAPBIRC3BIRC2
SCHEMBL12914620 0.90 CASP1 (0.52) CASP1IL1BXIAPBIRC3BIRC2
SCHEMBL14370034 0.86 CASP1 (0.53) CASP1IL1BCTSLCTSKCTSS
SCHEMBL12450522 0.84 CASP1 (0.46) CASP1IL1BXIAPBIRC3BIRC2
Trifluoroacetic Acid SCHEMBL948891 0.82 CASP1 (0.49) CASP1CTSLCTSKCTSSCTSB
Trifluoroacetic Acid SCHEMBL948894 0.82 CASP1 (0.49) CASP1CTSLCTSKCTSSCTSB

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 1/4885CTSL 105/4885

“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.

Send feedback