SCHEMBL645609

SCHEMBL645609

C=CCOC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 1/20 0.50
CASP1 P29466 8/20 0.42
TGM2 P21980 1/20 0.38
CYP1A2 P05177 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
HTT P42858 1/20 0.37
FOLH1 Q04609 3/20 0.36
ALDH1A1 P00352 1/20 0.36
PPARG P37231 1/20 0.36
PPARA Q07869 1/20 0.36
ACE P12821 1/20 0.36
CTSK P43235 2/20 0.35
CTSS P25774 1/20 0.35

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
SCHEMBL646203 1.00 SMN1; SMN2 (0.50) SMN1; SMN2CASP1TGM2CYP1A2CYP2C9
SCHEMBL13139840 1.00 SMN1; SMN2 (0.50) SMN1; SMN2CASP1TGM2CYP1A2CYP2C9
SCHEMBL30971378 0.95 SMN1; SMN2 (0.47) SMN1; SMN2CASP1TGM2CYP1A2CYP2C9
SCHEMBL2388449 0.90 SMN1; SMN2 (0.59) SMN1; SMN2CASP1CYP1A2CYP2C9CYP2C19
SCHEMBL8360706 0.86 SMN1; SMN2 (0.49) SMN1; SMN2CASP1ALDH1A1
SCHEMBL5832014 0.86 SMN1; SMN2 (0.49) SMN1; SMN2CASP1ALDH1A1
SCHEMBL24213337 0.86 CASP1 (0.43) SMN1; SMN2CASP1TGM2FOLH1ALDH1A1
SCHEMBL11101384 0.86 CASP1 (0.47) SMN1; SMN2CASP1FOLH1ALDH1A1
SCHEMBL10200798 0.83 GRN (0.44) SMN1; SMN2CASP1TGM2ALDH1A1
SCHEMBL617475 0.83 PPARA (0.48) CYP1A2CYP2C9CYP2C19HTTFOLH1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114751962-B Staple peptide, preparation method and pharmaceutical application thereof 北京大学 2023-11-07 CN disclosed
CN-114751962-A Stapled peptides, their preparation and their pharmaceutical use 北京大学 2022-07-15 CN disclosed
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-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
US-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 US disclosed
US-5874424-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-02-23 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 SMN1; SMN2 2804/4885CASP1 6/4885TGM2 852/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B SMN1; SMN2 2804/4885CASP1 6/4885TGM2 852/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 SMN1; SMN2 2598/4885CASP1 5/4885TGM2 955/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 SMN1; SMN2 2615/4885CASP1 5/4885TGM2 923/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B SMN1; SMN2 2498/4885CASP1 6/4885TGM2 1258/4885

“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.