Sugi Predict

Sugi Predict / Compounds / SCHEMBL646776

SCHEMBL646776

SCHEMBL646776

C=CCOC(=O)N[C@H](C(=O)CSCc1ccccc1Cl)C(C(=O)O)C(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 3/20 0.44
▸ CASP1 P29466 7/20 0.42
▸ CYP1A2 P05177 4/20 0.39
▸ CYP3A4 P08684 4/20 0.39
▸ CYP2C19 P33261 4/20 0.39
▸ MAPT P10636 3/20 0.38
▸ ALDH1A1 P00352 7/20 0.37
▸ GAA P10253 1/20 0.37
▸ CYP2C9 P11712 3/20 0.36
▸ CYP2D6 P10635 2/20 0.36
▸ HPGD P15428 1/20 0.36
▸ LMNA P02545 2/20 0.36
▸ NPSR1 Q6W5P4 1/20 0.36
▸ TP53 P04637 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
SCHEMBL13139829 0.81 CASP1 (0.50) SMN1; SMN2CASP1CYP1A2CYP3A4CYP2C19
SCHEMBL2800203 0.80 CASP1 (0.64) CASP1
SCHEMBL8764267 0.80 CASP1 (0.64) CASP1
SCHEMBL646855 0.80 CASP1 (0.50) SMN1; SMN2CASP1MAPT
SCHEMBL5341614 0.76 ALDH1A1 (0.39) SMN1; SMN2CASP1CYP1A2CYP3A4CYP2C19
SCHEMBL7251515 0.73 SMN1; SMN2 (0.42) SMN1; SMN2CASP1CYP1A2CYP3A4CYP2C19
SCHEMBL646856 0.72 CASP1 (0.48) CASP1ALDH1A1
SCHEMBL7251507 0.69 SMN1; SMN2 (0.41) SMN1; SMN2CASP1CYP1A2CYP3A4CYP2C19
SCHEMBL2217364 0.68 ALDH1A1 (0.35) CASP1MAPTALDH1A1HPGDLMNA
SCHEMBL1409148 0.68 ALDH1A1 (0.35) CASP1MAPTALDH1A1HPGDLMNA

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 17 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-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 — — 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
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 (6 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 6/4885CYP1A2 2419/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B SMN1; SMN2 2804/4885CASP1 6/4885CYP1A2 2419/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 SMN1; SMN2 2598/4885CASP1 5/4885CYP1A2 2312/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 SMN1; SMN2 2615/4885CASP1 5/4885CYP1A2 2444/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 SMN1; SMN2 1407/4885CASP1 5/4885CYP1A2 1302/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B SMN1; SMN2 2498/4885CASP1 6/4885CYP1A2 2488/4885

“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.