SCHEMBL4701826

SCHEMBL4701826

C[C@H]1C[C@@H](C(=O)NCC#N)N(c2cccc(C#CC(C)(C)O)c2)C1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
LMNA P02545 2/20 0.36
CTSS P25774 4/20 0.36
CTSK P43235 6/20 0.35
CTSB P07858 3/20 0.35
MAP3K14 Q99558 6/20 0.33
P2RX7 Q99572 1/20 0.33
CTSL P07711 1/20 0.33
ALDH1A1 P00352 1/20 0.33
GAA P10253 1/20 0.33
VHL P40337 1/20 0.32
DDB1 Q16531 1/20 0.32
CRBN Q96SW2 1/20 0.32
SLC5A1 P13866 1/20 0.32

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
SCHEMBL4702349 0.93 SLC5A1 (0.36) CTSSCTSKCTSBP2RX7VHL
SCHEMBL4703591 0.81 CTSK (0.44) CTSSCTSKCTSBCTSLVHL
SCHEMBL6231538 0.80 CTSK (0.42) CTSSCTSKCTSBCTSLVHL
SCHEMBL4702127 0.80 CTSK (0.42) CTSSCTSKCTSBCTSLVHL
SCHEMBL4700354 0.77 KMT2A (0.43) CTSSCTSKCTSBCTSLVHL
SCHEMBL4699076 0.74 CTSK (0.38) CTSSCTSKCTSBP2RX7CTSL
SCHEMBL4700861 0.73 P2RX7 (0.39) CTSSCTSKCTSBP2RX7
SCHEMBL4699916 0.72 CTSB (0.54) CTSSCTSKCTSBCTSL
SCHEMBL4700469 0.72 P2RX7 (0.37) LMNACTSSCTSKCTSBP2RX7
SCHEMBL4700787 0.70 CTSS (0.39) CTSSCTSKCTSBP2RX7CTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1372655-B1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA LTD (CA) 2008-10-01 EP claimed
US-7012075-B2 Cathepsin cysteine protease inhibitors MERCK & CO., INC. (US) 2006-03-14 US claimed
EP-1372655-A4 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2005-10-12 EP claimed
US-20040198982-A1 Cathepsin cysteine protease inhibitors MERCK CANADA INC. (CA) 2004-10-07 US claimed
EP-1372655-A2 CATHEPSIN CYSTEINE PROTEASE INHIBITORS Merck Frosst Canada & Co. (CA) 2004-01-02 EP claimed
WO-2002069901-A2 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA & CO. (CA) 2002-09-12 WO claimed
EP-1372655-B1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA LTD (CA) 2008-10-01 EP disclosed
US-7012075-B2 Cathepsin cysteine protease inhibitors MERCK & CO., INC. (US) 2006-03-14 US disclosed
EP-1372655-A4 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2005-10-12 EP disclosed
US-20040198982-A1 Cathepsin cysteine protease inhibitors MERCK CANADA INC. (CA) 2004-10-07 US disclosed
EP-1372655-A2 CATHEPSIN CYSTEINE PROTEASE INHIBITORS Merck Frosst Canada & Co. (CA) 2004-01-02 EP disclosed
WO-2002069901-A2 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA & CO. (CA) 2002-09-12 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-20040198982-A1 Cathepsin cysteine protease inhibitors CTSB, CTSS, CTSZ LMNA 2431/4885CTSS 2/4885CTSK 4/4885

“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.