SCHEMBL951414

SCHEMBL951414

COc1cccc2nc(C(O)CC(NC(=O)c3nc4n(c(=O)c3NC(=O)CCc3ccccc3)CCC4)C(=O)OC(C)(C)C)oc12

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
RXFP1 Q9HBX9 1/20 0.34
MAOA P21397 1/20 0.34
MAPT P10636 4/20 0.33
POLB P06746 2/20 0.33
NPSR1 Q6W5P4 2/20 0.33
LMNA P02545 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
ACHE P22303 3/20 0.33
TP53 P04637 2/20 0.33
BCHE P06276 1/20 0.33
APP P05067 2/20 0.32
BACE1 P56817 1/20 0.32
ATM Q13315 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
GAA P10253 1/20 0.32

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
SCHEMBL989103 0.90 MAOA (0.36) RXFP1MAOAMAPTLMNAMEN1
SCHEMBL949799 0.83 MAPT (0.33) MAPTPOLBNPSR1MEN1KMT2A
SCHEMBL7740627 0.83 CASP3 (0.43) RXFP1MAPTLMNAMEN1KMT2A
SCHEMBL951168 0.77 FAAH (0.34) MAPTPOLBNPSR1TDP1GAA
SCHEMBL951060 0.71 ACHE (0.49) RXFP1MAPTACHETP53BCHE
SCHEMBL949572 0.70 MAPT (0.35) MAPTLMNAACHETP53BCHE
SCHEMBL949670 0.68 CASP1 (0.49) MAPTACHETP53BCHEAPP
SCHEMBL951513 0.68 CASP3 (0.41) MAPTACHETP53BCHEAPP
SCHEMBL8643944 0.67 ACHE (0.33) MAPTACHETP53BCHEAPP
SCHEMBL8642026 0.67 ACHE (0.32) MAPTACHETP53BCHEAPP

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-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 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
EP-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP 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
EP-1394175-A1 Inhibitors of interleukin-1beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2004-03-03 EP disclosed
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2002-07-25 US disclosed
US-6420522-B1 ENZYME INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2002-07-16 US disclosed
US-6103711-A INTERLEUKIN-1 MEDIATED DISEASES; ANTIINFLAMMATORY AND -CARCINOGENIC AGENTS; AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED (US) 2000-08-15 US disclosed
US-5973111-A NOVEL COMPOUNDS THAT ARE CAPABLE OF BINDING TO THE ACTIVE SITE OF INTERLEUKIN-1B-CONVERTING ENZYME (ICE) AND INHIBITING ACTIVITY OF THAT ENZYME; ADMINISTERING TO TREAT INFLAMMATORY, AUTOIMMUNE, AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1999-10-26 US disclosed
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 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 (4 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 RXFP1 3155/4885MAOA 711/4885MAPT 115/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN RXFP1 3200/4885MAOA 653/4885MAPT 119/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 RXFP1 3155/4885MAOA 711/4885MAPT 115/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 RXFP1 3155/4885MAOA 711/4885MAPT 115/4885

“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.