SCHEMBL4700787

SCHEMBL4700787

C[C@H]1C[C@@H](C(=O)NCC#N)N(c2cccc3ccccc23)C1

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CTSS P25774 5/20 0.39
P2RX7 Q99572 1/20 0.38
CTSK P43235 9/20 0.38
KDM4E B2RXH2 1/20 0.37
PREP P48147 1/20 0.37
CTSB P07858 4/20 0.36
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
CTSL P07711 2/20 0.35
CRHBP P24387 1/20 0.35
CRHR2 Q13324 1/20 0.35
MTNR1A P48039 1/20 0.34
MTNR1B P49286 1/20 0.34

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
SCHEMBL4703433 0.84 CTSS (0.42) CTSSP2RX7CTSKCTSBCTSL
SCHEMBL4701586 0.80 CTSK (0.37) CTSSCTSKKDM4ECTSBMEN1
SCHEMBL4700354 0.80 KMT2A (0.43) CTSSCTSKCTSBKMT2ACTSL
SCHEMBL4699397 0.80 CTSS (0.39) CTSSCTSKKDM4ECTSBMEN1
SCHEMBL6256611 0.80 CTSS (0.39) CTSSCTSKKDM4ECTSBMEN1
SCHEMBL6231538 0.77 CTSK (0.42) CTSSCTSKCTSBCTSL
SCHEMBL4702127 0.77 CTSK (0.42) CTSSCTSKCTSBCTSL
SCHEMBL4755888 0.76 BRD4 (0.38) CTSSCTSKCTSBCTSL
SCHEMBL4701812 0.76 BRD4 (0.38) CTSSCTSKCTSBCTSL
SCHEMBL4703591 0.76 CTSK (0.44) CTSSCTSKCTSBCTSL

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
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
US-20040198982-A1 Cathepsin cysteine protease inhibitors MERCK CANADA INC. (CA) 2004-10-07 US 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 CTSS 2/4885P2RX7 4542/4885CTSK 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.