Sugi Predict

Sugi Predict / Compounds / SCHEMBL1601944

SCHEMBL1601944

SCHEMBL1601944

CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CC(N)CC#N

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 10/20 0.55
▸ CTSK P43235 8/20 0.55
▸ CTSB P07858 2/20 0.55
▸ CTSL P07711 1/20 0.55
▸ PSEN1 P49768 3/20 0.55
▸ PSEN2 P49810 3/20 0.55
▸ APH1B Q8WW43 3/20 0.55
▸ NCSTN Q92542 3/20 0.55
▸ APH1A Q96BI3 3/20 0.55
▸ PSENEN Q9NZ42 3/20 0.55
▸ APP P05067 1/20 0.55
▸ KLK5 Q9Y337 3/20 0.55
▸ ATM Q13315 1/20 0.47
▸ REN P00797 1/20 0.46

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
SCHEMBL7799008 0.90 KLK5 (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL5371202 0.90 KLK5 (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL7789578 0.90 KLK5 (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL9016587 0.90 KLK5 (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL9016579 0.90 KLK5 (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL7797841 0.90 KLK5 (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL4040508 0.89 CTSS (0.62) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL4040240 0.89 CTSS (0.62) CTSSCTSKCTSBCTSLPSEN1
Oxalic Acid SCHEMBL7796361 0.88 KLK5 (0.60) CTSSCTSKCTSBCTSLPSEN1
SCHEMBL7392856 0.85 KLK5 (0.67) CTSSCTSKCTSBCTSLPSEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7919523-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. (US) 2011-04-05 — — US disclosed
US-20090042973-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2009-02-12 — — US disclosed
US-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 — — US disclosed
EP-1637518-A2 Inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-03-22 — — EP disclosed
EP-1159278-B1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2005-11-30 — — EP disclosed
US-20040127488-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2004-07-01 — — US disclosed
US-6617350-B2 Sulfonamides which are aspartyl protease inhibitors; well suited for inhibiting HIV-1 and HIV-2 protease activity VERTEX PHARMACEUTICALS INCORPORATED 2003-09-09 — — US disclosed
US-20020198388-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2002-12-26 — — US disclosed
US-6319946-B1 BENZODIOXOLYLSULFONAMIDES; INHIBITING HIV-1 AND HIV-2 PROTEASE ACTIVITY VERTEX PHARMACEUTICALS INCORPORATED 2001-11-20 — — 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-20090042973-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 CTSS 53/4885CTSK 211/4885CTSB 139/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 CTSS 53/4885CTSK 211/4885CTSB 139/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 CTSS 53/4885CTSK 211/4885CTSB 139/4885

“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.