SCHEMBL3616780

SCHEMBL3616780

COc1cccc2oc(C(=O)O)c(C)c12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 2/20 1.00
KDM4E B2RXH2 4/20 0.51
NPC1 O15118 2/20 0.51
RAB9A P51151 2/20 0.51
HSD17B10 Q99714 2/20 0.51
ALDH1A1 P00352 3/20 0.50
CA12 O43570 1/20 0.49
CA1 P00915 1/20 0.49
CA2 P00918 1/20 0.49
CA7 P43166 1/20 0.49
CA9 Q16790 1/20 0.49
CA14 Q9ULX7 1/20 0.49
MMP2 P08253 1/20 0.47
MMP13 P45452 1/20 0.47
MAOA P21397 2/20 0.46
MAPT P10636 3/20 0.46
HPGD P15428 2/20 0.46
NQO1 P15559 1/20 0.46
TP53 P04637 1/20 0.46
CYP3A4 P08684 1/20 0.46

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
SCHEMBL10736880 0.84 EDNRA (0.73) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3601939 0.83 EDNRA (0.71) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL20305366 0.83 EDNRA (0.71) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3612478 0.83 EDNRA (0.73) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3618298 0.83 EDNRA (0.71) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3607399 0.82 KDM4E (0.76) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3617976 0.82 EDNRA (0.68) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL16698199 0.82 EDNRA (0.68) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3602060 0.81 EDNRA (0.68) EDNRAKDM4ENPC1RAB9AHSD17B10
SCHEMBL3603130 0.81 EDNRA (0.70) EDNRAKDM4ENPC1RAB9AHSD17B10

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
EP-1307204-A4 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2004-06-02 EP claimed
US-20040002487-A1 Protease inhibitors MARQUIS ROBERT WELLS (US) 2004-01-01 US claimed
US-20030225061-A1 Protease inhibitors MARQUIS ROBERT WELLS (US) 2003-12-04 US claimed
US-20030144175-A1 Protease inhibitors SMITHKLINE BEECHAM CORPORATION 2003-07-31 US claimed
EP-1307204-A1 PROTEASE INHIBITORS SmithKline Beecham Corporation (US) 2003-05-07 EP claimed
US-20030044399-A1 Method of treatment SMITHKLINE BEECHAM CORPORATION 2003-03-06 US claimed
US-20020147188-A1 Protease inhibitors SMITHKLINE BEECHAM CORPORATION 2002-10-10 US claimed
WO-2001095911-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-12-20 WO claimed
US-20100137298-A1 Biaryl Sulfonamides and Methods for Using Same WYETH (US) 2010-06-03 US disclosed
EP-1320370-A4 METHOD OF TREATMENT SMITHKLINE BEECHAM CORP (US) 2008-10-22 EP disclosed
EP-1692124-B1 BIARYL SULFONAMIDES AS MMP INHIBITORS WYETH CORP (US) 2008-10-15 EP disclosed
US-7420001-B2 Biaryl sulfonamides and methods for using same WYETH (US) 2008-09-02 US disclosed
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-20030044399-A1 Method of treatment SMITHKLINE BEECHAM CORPORATION 2003-03-06 US disclosed
US-20020147188-A1 Protease inhibitors SMITHKLINE BEECHAM CORPORATION 2002-10-10 US disclosed
WO-2002017924-A1 METHOD OF TREATMENT SMITHKLINE BEECHAM CORPORATION (GB) 2002-03-07 WO disclosed
WO-2001095911-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-12-20 WO disclosed
US-4009994-A Process and product of optical brightening with quaternized benzofuranyl-benzimidazoles CIBA-GEIGY CORPORATION (US) 1977-03-01 US disclosed
US-3940417-A Quaternised benzofuranyl-benzimidazoles CIBA-GEIGY CORPORATION (US) 1976-02-24 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 (7 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 EDNRA 3308/4885KDM4E 917/4885NPC1 1211/4885
US-20030044399-A1 Method of treatment DNPEP, PEPD, ANPEP EDNRA 2534/4885KDM4E 956/4885NPC1 1184/4885
US-20100137298-A1 Biaryl Sulfonamides and Methods for Using Same STS, MMP3, AADAC EDNRA 3365/4885KDM4E 1421/4885NPC1 2605/4885
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 EDNRA 3703/4885KDM4E 875/4885NPC1 1557/4885
US-20020147188-A1 Protease inhibitors CTSK, MMP13, CTSZ EDNRA 3308/4885KDM4E 917/4885NPC1 1211/4885
US-20040002487-A1 Protease inhibitors CTSK, MMP13, CTSZ EDNRA 3308/4885KDM4E 917/4885NPC1 1211/4885
US-20030144175-A1 Protease inhibitors CTSK, MMP13, CTSZ EDNRA 3308/4885KDM4E 917/4885NPC1 1211/4885

“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.