SCHEMBL5092886

SCHEMBL5092886

CC(C)C[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2cccc(F)c2)CC1O

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 6/20 0.57
POLB P06746 1/20 0.52
PKM P14618 1/20 0.44
TSHR P16473 1/20 0.44
KMT2A Q03164 3/20 0.43
ALDH1A1 P00352 1/20 0.41
MEN1 O00255 2/20 0.40
MAPT P10636 1/20 0.40
MAPK1 P28482 1/20 0.40
LMNA P02545 1/20 0.39
LARS1 Q9P2J5 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
GAA P10253 1/20 0.39

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
SCHEMBL7427967 0.89 CACNA1B (0.53) CACNA1BALDH1A1LMNALARS1
SCHEMBL5098782 0.89 CACNA1B (0.53) CACNA1BALDH1A1LMNALARS1
SCHEMBL7427831 0.88 CACNA1B (0.53) CACNA1BPKMTSHRALDH1A1MAPT
SCHEMBL5105633 0.84 ALDH1A1 (0.49) CACNA1BTSHRALDH1A1MAPTMAPK1
SCHEMBL5105401 0.84 CACNA1B (0.47) CACNA1BKMT2AALDH1A1MEN1MAPK1
SCHEMBL5096440 0.82 CACNA1B (0.51) CACNA1BPOLBPKMTSHRKMT2A
SCHEMBL5092882 0.82 POLB (0.49) CACNA1BPOLBPKMTSHRKMT2A
SCHEMBL5105253 0.81 CACNA1B (0.45) CACNA1BALDH1A1MAPTMAPK1LMNA
SCHEMBL4686499 0.80 CTSK (0.49) CACNA1B
SCHEMBL5971807 0.80 CTSK (0.49) CACNA1B

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
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-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 (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 CACNA1B 4138/4885POLB 3510/4885PKM 1809/4885
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 CACNA1B 4033/4885POLB 3793/4885PKM 1315/4885
US-20020147188-A1 Protease inhibitors CTSK, MMP13, CTSZ CACNA1B 4138/4885POLB 3510/4885PKM 1809/4885
US-20040002487-A1 Protease inhibitors CTSK, MMP13, CTSZ CACNA1B 4138/4885POLB 3510/4885PKM 1809/4885
US-20030144175-A1 Protease inhibitors CTSK, MMP13, CTSZ CACNA1B 4138/4885POLB 3510/4885PKM 1809/4885

“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.