SCHEMBL4698830

SCHEMBL4698830

C[C@H]1C[C@@H](C(=O)NCC#N)N(c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2Cl)C1

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSK P43235 5/20 0.40
CTSS P25774 5/20 0.40
CTSB P07858 4/20 0.39
BRD4 O60885 7/20 0.39
USP30 Q70CQ3 1/20 0.37
POLB P06746 2/20 0.36
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
CTSL P07711 3/20 0.35
CTSF Q9UBX1 1/20 0.35
BRD2 P25440 1/20 0.35
BRD3 Q15059 1/20 0.35
KIT P10721 1/20 0.35

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
SCHEMBL4698827 0.91 CTSK (0.36) CTSKCTSSCTSB
SCHEMBL4700545 0.90 CTSK (0.36) CTSKCTSS
SCHEMBL4701812 0.89 BRD4 (0.38) CTSKCTSSCTSBBRD4USP30
SCHEMBL4755888 0.89 BRD4 (0.38) CTSKCTSSCTSBBRD4USP30
SCHEMBL4699857 0.87 BRD4 (0.36) CTSKCTSSBRD4CTSLBRD2
SCHEMBL4699988 0.86 P2RX7 (0.34) CTSKCTSSCTSBBRD4ALDH1A1
SCHEMBL4704142 0.86 CTSK (0.41) CTSKCTSSCTSBCTSL
SCHEMBL4701938 0.85 USP30 (0.36) CTSKCTSSCTSBUSP30CTSL
SCHEMBL4759027 0.84 GRM2 (0.37) CTSKCTSSCTSL
SCHEMBL4703274 0.84 GRM2 (0.37) CTSKCTSSCTSL

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 6 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
US-20040198982-A1 Cathepsin cysteine protease inhibitors MERCK CANADA INC. (CA) 2004-10-07 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 (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 CTSK 4/4885CTSS 2/4885CTSB 1/4885

“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.