SCHEMBL4530365

SCHEMBL4530365

C=CCCCCN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PDF Q9HBH1 3/20 0.37
EPHX2 P34913 6/20 0.34
ALDH1A1 P00352 2/20 0.33
ABCC4 O15439 1/20 0.33
MAPT P10636 1/20 0.33
LMNA P02545 1/20 0.33
CTSK P43235 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
SCHEMBL731079 0.96 PDF (0.38) PDFEPHX2ALDH1A1ABCC4MAPT
SCHEMBL733460 0.84 EPHX2 (0.34) PDFEPHX2ALDH1A1ABCC4MAPT
SCHEMBL3301434 0.82 PDF (0.36) PDFALDH1A1MAPTLMNACTSK
SCHEMBL4538468 0.80 PDF (0.34) PDFEPHX2
SCHEMBL4533790 0.78 PDF (0.33) PDFALDH1A1
SCHEMBL1274009 0.77 SMN1; SMN2 (0.37) EPHX2ALDH1A1ABCC4MAPTLMNA
SCHEMBL4185064 0.77 EPHX2 (0.34) EPHX2ALDH1A1ABCC4MAPTLMNA
SCHEMBL4185072 0.77 EPHX2 (0.34) EPHX2ALDH1A1ABCC4MAPTLMNA
SCHEMBL732930 0.77 ALDH1A1 (0.47) PDFEPHX2ALDH1A1ABCC4MAPT
SCHEMBL7989547 0.76 PDF (0.43) PDFALDH1A1ABCC4MAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1910404-B9 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-05-21 EP disclosed
EP-1910404-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-11-27 EP disclosed
US-8216999-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-07-10 US disclosed
US-8216999-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-07-10 US disclosed
US-8216999-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-07-10 US disclosed
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2009-05-14 US disclosed
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2009-05-14 US disclosed
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2009-05-14 US disclosed
US-7470664-B2 HCV NS3 protease inhibitors MERCK & CO., INC. (US) 2008-12-30 US disclosed
US-7470664-B2 HCV NS3 protease inhibitors MERCK & CO., INC. (US) 2008-12-30 US disclosed
US-7470664-B2 HCV NS3 protease inhibitors MERCK & CO., INC. (US) 2008-12-30 US disclosed
EP-1910404-A1 HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-16 EP disclosed
WO-2007015855-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
WO-2007015855-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
US-20070027071-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2007-02-01 US disclosed
US-20070027071-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2007-02-01 US disclosed
US-20070027071-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2007-02-01 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 (2 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-20070027071-A1 HCV NS3 protease inhibitors HAVCR2, GTF3C3, CTSC PDF 1052/4885EPHX2 2968/4885ALDH1A1 1199/4885
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS HAVCR2, GTF3C3, CTSC PDF 1052/4885EPHX2 2968/4885ALDH1A1 1199/4885

“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.