Sugi Predict

Sugi Predict / Compounds / SCHEMBL647495

SCHEMBL647495

SCHEMBL647495

O=C(CN1C(=O)[C@@H](NC(=O)c2nccc3ccccc23)CN(C(=O)CO)c2ccccc21)N[C@@]1(OCc2ccccc2)COC(=O)C1

nearest known ligand 0.40

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 12/20 0.40
▸ CASP8 Q14790 5/20 0.39
▸ XIAP P98170 8/20 0.37
▸ CASP3 P42574 1/20 0.34
▸ CYP3A4 P08684 1/20 0.33

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
SCHEMBL645988 0.87 CASP1 (0.52) CASP1CASP8XIAPCASP3CYP3A4
SCHEMBL644719 0.85 CASP1 (0.48) CASP1XIAPCYP3A4
SCHEMBL646700 0.82 CASP1 (0.44) CASP1XIAPCYP3A4
SCHEMBL646050 0.82 CASP1 (0.44) CASP1XIAPCYP3A4
SCHEMBL646053 0.82 CASP1 (0.38) CASP1CASP8XIAPCASP3
SCHEMBL646995 0.82 CASP1 (0.45) CASP1XIAPCYP3A4
SCHEMBL647496 0.82 CASP1 (0.53) CASP1CASP8XIAPCASP3
SCHEMBL645905 0.79 CASP1 (0.49) CASP1XIAPCYP3A4
SCHEMBL645928 0.78 CASP1 (0.55) CASP1CASP8XIAPCASP3CYP3A4
SCHEMBL10248335 0.77 CASP1 (0.55) CASP1CASP8XIAPCASP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 — — US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 — — US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 — — US disclosed
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 — — EP disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 — — US disclosed
EP-2083014-A2 Inhibitors of interleukin-1ß converting enzyme Vertex Pharmceuticals Incorporated (US) 2009-07-29 — — EP disclosed
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme BATCHELOR MARK J 2008-02-14 — — US disclosed
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 — — US disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 — — US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 — — 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 (3 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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885CASP8 131/4885XIAP 257/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885CASP8 131/4885XIAP 257/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885CASP8 115/4885XIAP 276/4885

“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.