SCHEMBL989103

SCHEMBL989103

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 13)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.36
RXFP1 Q9HBX9 1/20 0.35
MAPT P10636 2/20 0.34
LMNA P02545 1/20 0.34
ACHE P22303 4/20 0.34
TP53 P04637 2/20 0.34
BCHE P06276 2/20 0.34
APP P05067 2/20 0.34
BACE1 P56817 1/20 0.34
CASP3 P42574 1/20 0.33
GAA P10253 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 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
SCHEMBL951414 0.90 RXFP1 (0.34) MAOARXFP1MAPTLMNAACHE
SCHEMBL7740627 0.88 CASP3 (0.43) RXFP1MAPTLMNAACHETP53
SCHEMBL951168 0.84 FAAH (0.34) MAPTGAA
SCHEMBL949799 0.77 MAPT (0.33) MAPTACHEAPPBACE1GAA
SCHEMBL949572 0.71 MAPT (0.35) MAPTLMNAACHETP53BCHE
SCHEMBL949670 0.71 CASP1 (0.49) MAPTACHETP53BCHEAPP
SCHEMBL951060 0.71 ACHE (0.49) RXFP1MAPTACHETP53BCHE
SCHEMBL951513 0.70 CASP3 (0.41) MAPTACHETP53BCHEAPP
SCHEMBL8643944 0.69 ACHE (0.33) MAPTACHETP53BCHEAPP
SCHEMBL8642026 0.68 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 6 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
US-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 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-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 (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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 MAOA 711/4885RXFP1 3155/4885MAPT 115/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 MAOA 711/4885RXFP1 3155/4885MAPT 115/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 MAOA 711/4885RXFP1 3155/4885MAPT 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.