SCHEMBL5099268

SCHEMBL5099268

CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])C[C@@H]1O

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CTSK P43235 11/20 0.41
CTSL P07711 6/20 0.39
TAOK1 Q7L7X3 1/20 0.39
TAOK3 Q9H2K8 1/20 0.39
CACNA1B Q00975 2/20 0.39
CTSS P25774 4/20 0.38
CAPN1 P07384 3/20 0.38
CASP1 P29466 1/20 0.38
CASP3 P42574 1/20 0.38
CTSB P07858 2/20 0.37
CTSV O60911 1/20 0.36

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
SCHEMBL5096443 0.89 CTSK (0.41) CTSKCTSLTAOK1TAOK3CACNA1B
SCHEMBL7207130 0.89 CTSK (0.45) CTSKCTSLCACNA1BCTSSCAPN1
SCHEMBL6597736 0.86 TAS1R3 (0.44) CTSKCTSLCTSSCAPN1CASP1
SCHEMBL7426616 0.86 CTSK (0.44) CTSKCTSLCACNA1BCTSSCTSB
SCHEMBL4792835 0.85 CTSK (0.56) CTSKCTSLTAOK1TAOK3CTSS
SCHEMBL7427560 0.85 CTSK (0.41) CTSKCTSLCTSSCAPN1CTSB
SCHEMBL4687294 0.84 CTSK (0.45) CTSKCTSLCACNA1BCTSS
SCHEMBL7565325 0.84 CTSK (0.45) CTSKCTSLCACNA1BCTSS
SCHEMBL6596974 0.84 CTSK (0.55) CTSKCTSLCTSSCASP1CASP3
SCHEMBL6402928 0.84 CTSK (0.46) CTSKCTSLCTSSCTSBCTSV

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7405209-B2 e.g. 2-Benzyloxycarbonylamino-4-methyl-pentanoyl)-3-oxo-azepan-4-ylcarbamoyl}carbamic acid benzyl ester; protease inhibitors like cathepsin K; osteoporosis, osteo- and rheumatoid arthritis and periodontal disease; inhibiting excessive cartilage or matrix degradation SMITHKLINE BEECHAM CORPORATION (US) 2008-07-29 US disclosed
US-20050256104-A1 substituted 1,1,4-1l6-trioxo[1,2]thiazepan-4-ylamide-derived protease inhibitors which inhibit the likes of cathepsin K; treating osteoporosis, osteo- and rheumatoid arthritis and periodontal disease; inhibiting excessive cartilage or matrix degradation SMITHKLINE BEECHAM CORPORATION 2005-11-17 US disclosed
EP-1384713-A1 4-amino-azepan-3-one derivatives as protease inhibitors SmithKline Beecham Corporation (US) 2004-01-28 EP disclosed
US-20040002487-A1 Protease inhibitors MARQUIS ROBERT WELLS (US) 2004-01-01 US disclosed
US-20030225061-A1 Protease inhibitors MARQUIS ROBERT WELLS (US) 2003-12-04 US disclosed
US-20030144175-A1 Protease inhibitors SMITHKLINE BEECHAM CORPORATION 2003-07-31 US disclosed
US-20020147188-A1 Protease inhibitors SMITHKLINE BEECHAM CORPORATION 2002-10-10 US disclosed
EP-1158986-A4 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2002-03-27 EP disclosed
EP-1158986-A1 PROTEASE INHIBITORS SmithKline Beecham Corporation (US) 2001-12-05 EP disclosed
WO-2000038687-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2000-07-06 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 (5 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-20030225061-A1 Protease inhibitors CTSK, MMP13, CTSZ CTSK 1/4885CTSL 25/4885TAOK1 2588/4885
US-20050256104-A1 substituted 1,1,4-1l6-trioxo[1,2]thiazepan-4-ylamide-derived protease inhibitors which inhibit the likes of cathepsin K; treating osteoporosis, osteo- and rheumatoid arthritis and periodontal disease; inhibiting excessive cartilage or matrix degradation CTSK, CTSZ, CTSE CTSK 1/4885CTSL 19/4885TAOK1 715/4885
US-20020147188-A1 Protease inhibitors CTSK, MMP13, CTSZ CTSK 1/4885CTSL 25/4885TAOK1 2588/4885
US-20040002487-A1 Protease inhibitors CTSK, MMP13, CTSZ CTSK 1/4885CTSL 25/4885TAOK1 2588/4885
US-20030144175-A1 Protease inhibitors CTSK, MMP13, CTSZ CTSK 1/4885CTSL 25/4885TAOK1 2588/4885

“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.