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SCHEMBL646096

SCHEMBL646096

CC(=O)N([C@H](C=O)CC(=O)O)N1C(=O)[C@@H](NC(=O)c2nccc3ccccc23)CN(C=O)c2ccccc21

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 16/20 0.46
▸ CASP8 Q14790 10/20 0.36
▸ RAB9A P51151 1/20 0.34
▸ CASP3 P42574 2/20 0.34
▸ DRD2 P14416 1/20 0.33
▸ DRD3 P35462 1/20 0.33
▸ CHRNB2 P17787 1/20 0.33
▸ CHRNA7 P36544 1/20 0.33
▸ CHRNA4 P43681 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
SCHEMBL646460 0.89 CASP1 (0.45) CASP1CASP8
SCHEMBL647287 0.88 CASP1 (0.43) CASP1
SCHEMBL647010 0.87 CASP1 (0.43) CASP1CASP8DRD2DRD3
SCHEMBL5712919 0.87 CASP1 (0.46) CASP1CASP8RAB9ACASP3DRD2
SCHEMBL5712985 0.86 CASP1 (0.48) CASP1
SCHEMBL648576 0.83 CASP1 (0.42) CASP1CASP8DRD2
SCHEMBL647046 0.83 CASP1 (0.43) CASP1CASP8CASP3
SCHEMBL644969 0.82 CASP1 (0.42) CASP1CASP8CASP3DRD2DRD3
SCHEMBL13776487 0.77 CASP1 (0.45) CASP1CASP8RAB9ACASP3CHRNB2
SCHEMBL10200603 0.76 CASP1 (0.48) CASP1CASP8CASP3

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 13 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
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-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2005-06-30 — — US disclosed
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2003-12-04 — — 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
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 — — EP disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 — — WO 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 (5 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 131/4885RAB9A 3220/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885CASP8 131/4885RAB9A 3220/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885CASP8 115/4885RAB9A 3323/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885CASP8 123/4885RAB9A 3401/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B CASP1 6/4885CASP8 120/4885RAB9A 3588/4885

“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.