Sugi Predict

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SCHEMBL5099532

SCHEMBL5099532

C[C](CC(C)C(N)=O)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1O

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 1/20 0.38
▸ PKM P14618 1/20 0.33
▸ ALDH1A1 P00352 3/20 0.32
▸ GAA P10253 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ MEN1 O00255 3/20 0.32
▸ KMT2A Q03164 3/20 0.32
▸ EIF2AK3 Q9NZJ5 1/20 0.32
▸ L3MBTL1 Q9Y468 1/20 0.31
▸ THRB P10828 1/20 0.31
▸ USP2 O75604 1/20 0.31
▸ CYP2C19 P33261 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
SCHEMBL4687256 0.85 CTSK (0.38) CTSKPKMALDH1A1MEN1KMT2A
SCHEMBL5092893 0.84 CTSK (0.52) CTSKPKM
SCHEMBL5096704 0.82 CACNA1B (0.42) CTSKPKM
SCHEMBL14131846 0.82 CACNA1B (0.42) CTSKPKM
SCHEMBL4690471 0.80 CTSK (0.39) CTSKPKMALDH1A1MEN1KMT2A
SCHEMBL7207130 0.77 CTSK (0.45) CTSKKMT2A
SCHEMBL7165219 0.77 CTSK (0.38) CTSKPKMALDH1A1GAASMN1; SMN2
SCHEMBL7426616 0.74 CTSK (0.44) CTSKALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL4687294 0.73 CTSK (0.45) CTSKMEN1KMT2A
SCHEMBL7565325 0.73 CTSK (0.45) CTSKMEN1KMT2A

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 5 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
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 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 1/4885PKM 1809/4885ALDH1A1 3651/4885
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 1/4885PKM 1315/4885ALDH1A1 3117/4885
US-20020147188-A1 Protease inhibitors CTSK, MMP13, CTSZ CTSK 1/4885PKM 1809/4885ALDH1A1 3651/4885
US-20030144175-A1 Protease inhibitors CTSK, MMP13, CTSZ CTSK 1/4885PKM 1809/4885ALDH1A1 3651/4885

“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.