SCHEMBL4716442

SCHEMBL4716442

CC(C)CC(C(=O)O)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1

nearest known ligand 0.76

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CTSK P43235 19/20 0.76
CTSS P25774 13/20 0.76
CTSB P07858 13/20 0.76
CTSL P07711 12/20 0.76
PSEN1 P49768 1/20 0.49
PSEN2 P49810 1/20 0.49
APH1B Q8WW43 1/20 0.49
NCSTN Q92542 1/20 0.49
APH1A Q96BI3 1/20 0.49
PSENEN Q9NZ42 1/20 0.49

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
SCHEMBL4716044 0.86 CTSK (1.00) CTSKCTSSCTSBCTSL
SCHEMBL4714122 0.85 CTSK (0.75) CTSKCTSSCTSBCTSLPSEN1
SCHEMBL4714950 0.84 CTSK (0.76) CTSKCTSSCTSBCTSLPSEN1
SCHEMBL4760918 0.82 CTSK (0.79) CTSKCTSSCTSBCTSL
SCHEMBL7400014 0.80 CTSK (0.61) CTSKCTSSCTSBCTSLPSEN1
SCHEMBL4309572 0.79 CTSK (0.67) CTSKCTSSCTSBCTSLPSEN1
SCHEMBL4039064 0.79 CTSK (0.67) CTSKCTSSCTSBCTSLPSEN1
SCHEMBL4310706 0.79 CTSK (0.67) CTSKCTSSCTSBCTSLPSEN1
SCHEMBL4712362 0.75 CTSK (1.00) CTSKCTSSCTSBCTSL
SCHEMBL4713519 0.75 CTSK (1.00) CTSKCTSSCTSBCTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1248612-B1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA LTD (CA) 2008-02-27 EP claimed
EP-1248612-A4 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2005-09-07 EP claimed
US-6525036-B2 Treating post-menopausal osteoporosis. MERCK & CO., INC. 2003-02-25 US claimed
EP-1248612-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC. (CA) 2002-10-16 EP claimed
US-20020052378-A1 Novel compounds and compositions as protease inhibitors Celera Corporation 2002-05-02 US claimed
WO-2001049288-A9 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2001-10-25 WO claimed
WO-2001049288-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA & CO. (CA) 2001-07-12 WO claimed
EP-1248612-B1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA LTD (CA) 2008-02-27 EP disclosed
EP-1248612-A4 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2005-09-07 EP disclosed
US-6525036-B2 Treating post-menopausal osteoporosis. MERCK & CO., INC. 2003-02-25 US disclosed
EP-1248612-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC. (CA) 2002-10-16 EP disclosed
US-20020052378-A1 Novel compounds and compositions as protease inhibitors Celera Corporation 2002-05-02 US disclosed
WO-2001049288-A9 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2001-10-25 WO disclosed
WO-2001049288-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA & CO. (CA) 2001-07-12 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 (1 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-20020052378-A1 Novel compounds and compositions as protease inhibitors SERPINB1, CTRL, SPINT2 CTSK 52/4885CTSS 27/4885CTSB 23/4885

“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.