SCHEMBL4702349

SCHEMBL4702349

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

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC5A1 P13866 1/20 0.36
CTSS P25774 6/20 0.36
CTSK P43235 8/20 0.35
CTSB P07858 3/20 0.35
P2RX7 Q99572 1/20 0.33
VHL P40337 2/20 0.33
DDB1 Q16531 1/20 0.33
CRBN Q96SW2 1/20 0.33
CHRM2 P08172 1/20 0.32
CHRM1 P11229 1/20 0.32
USP30 Q70CQ3 1/20 0.32
PTGES2 Q9H7Z7 1/20 0.31
NOTUM Q6P988 1/20 0.31
CHRM4 P08173 1/20 0.31

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
SCHEMBL4701826 0.93 LMNA (0.36) SLC5A1CTSSCTSKCTSBP2RX7
SCHEMBL4703591 0.81 CTSK (0.44) CTSSCTSKCTSBVHL
SCHEMBL6231538 0.81 CTSK (0.42) CTSSCTSKCTSBVHL
SCHEMBL4702127 0.81 CTSK (0.42) CTSSCTSKCTSBVHL
SCHEMBL4700354 0.77 KMT2A (0.43) CTSSCTSKCTSBVHL
SCHEMBL4699076 0.74 CTSK (0.38) CTSSCTSKCTSBP2RX7
SCHEMBL4700861 0.73 P2RX7 (0.39) CTSSCTSKCTSBP2RX7
SCHEMBL4699916 0.73 CTSB (0.54) CTSSCTSKCTSB
SCHEMBL4700469 0.72 P2RX7 (0.37) CTSSCTSKCTSBP2RX7VHL
SCHEMBL4700787 0.71 CTSS (0.39) CTSSCTSKCTSBP2RX7

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 SLC5A1 4044/4885CTSS 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.