Sugi Predict

Sugi Predict / Compounds / SCHEMBL5096673

SCHEMBL5096673

SCHEMBL5096673

CC(C[CH]C(=O)NC1CCCN(C(=O)c2cccc[n+]2[O-])C[C@@H]1O)C(N)=O

nearest known ligand 0.35

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CCR8 P51685 2/20 0.35
▸ KCNH2 Q12809 2/20 0.35
▸ CTSK P43235 2/20 0.33
▸ CCR3 P51677 1/20 0.31
▸ DRD4 P21917 1/20 0.30
▸ ACKR3 P25106 1/20 0.30
▸ KMT2A Q03164 1/20 0.30

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
SCHEMBL5105668 0.85 PDE4B (0.39) —
SCHEMBL5092532 0.83 CTSK (0.38) CCR8KCNH2CTSKCCR3DRD4
SCHEMBL4687256 0.82 CTSK (0.38) CTSKKMT2A
SCHEMBL5092936 0.78 RAB9A (0.45) CCR3KMT2A
SCHEMBL4689693 0.76 ALDH1A1 (0.45) DRD4
SCHEMBL5099322 0.76 AKR1C3 (0.35) KMT2A
SCHEMBL4318752 0.75 — —
SCHEMBL5098778 0.74 CYP2C19 (0.44) KMT2A
SCHEMBL7429743 0.74 CTSK (0.42) CCR8KCNH2CTSKCCR3DRD4
SCHEMBL4690471 0.72 CTSK (0.39) CTSKKMT2A

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-20040002487-A1 Protease inhibitors MARQUIS ROBERT WELLS (US) 2004-01-01 — — 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-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 CCR8 2850/4885KCNH2 3090/4885CTSK 1/4885
US-20020147188-A1 Protease inhibitors CTSK, MMP13, CTSZ CCR8 2729/4885KCNH2 3826/4885CTSK 1/4885
US-20040002487-A1 Protease inhibitors CTSK, MMP13, CTSZ CCR8 2729/4885KCNH2 3826/4885CTSK 1/4885
US-20030144175-A1 Protease inhibitors CTSK, MMP13, CTSZ CCR8 2729/4885KCNH2 3826/4885CTSK 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.