SCHEMBL3243450

SCHEMBL3243450

C=CCCCCCOC(=O)N[C@@H](CCCC)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NOD1 Q9Y239 5/20 0.46
TGM2 P21980 1/20 0.44
PLA2G2C Q5R387 1/20 0.44
SLC6A5 Q9Y345 1/20 0.43
EPHX1 P07099 1/20 0.42
EPHX2 P34913 2/20 0.41
CTSK P43235 1/20 0.41
ACHE P22303 6/20 0.41

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
SCHEMBL3311510 1.00 NOD1 (0.46) NOD1TGM2PLA2G2CSLC6A5EPHX1
SCHEMBL13679273 1.00 NOD1 (0.46) NOD1TGM2PLA2G2CSLC6A5EPHX1
SCHEMBL3253857 0.99 TGM2 (0.45) NOD1TGM2PLA2G2CSLC6A5EPHX1
SCHEMBL1029103 0.95 TGM2 (0.47) NOD1TGM2PLA2G2CSLC6A5EPHX2
SCHEMBL731863 0.95 TGM2 (0.46) NOD1TGM2PLA2G2CSLC6A5CTSK
SCHEMBL3512595 0.95 TGM2 (0.46) NOD1TGM2PLA2G2CSLC6A5CTSK
SCHEMBL2458918 0.92 TGM2 (0.42) NOD1TGM2SLC6A5
SCHEMBL2891734 0.92 TGM2 (0.42) NOD1TGM2SLC6A5
SCHEMBL2458923 0.92 TGM2 (0.42) NOD1TGM2SLC6A5
SCHEMBL1273690 0.91 TGM2 (0.47) NOD1TGM2PLA2G2CSLC6A5CTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2086982-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2018-08-29 EP disclosed
US-9738661-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-22 US disclosed
US-9738661-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-22 US disclosed
US-20150266897-A1 HCV NS3 Protease Inhibitors MSD ITALIA S.R.L. (IT) 2015-09-24 US disclosed
US-20150266897-A1 HCV NS3 Protease Inhibitors MSD ITALIA S.R.L. (IT) 2015-09-24 US disclosed
EP-1879607-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-12 EP disclosed
EP-1910404-B9 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-05-21 EP disclosed
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
EP-2178902-B1 MACROCYCLIC COMPOUNDS AS ANTIVIRAL AGENTS ANGELETTI P IST RICHERCHE BIO (IT) 2012-11-28 EP disclosed
WO-2008057209-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-15 WO disclosed
EP-1910404-A1 HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-16 EP disclosed
WO-2007015787-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
WO-2007015787-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
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
WO-2006119061-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2006-11-09 WO 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 NOD1 1125/4885TGM2 720/4885PLA2G2C 2067/4885
US-20150266897-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC NOD1 1125/4885TGM2 720/4885PLA2G2C 2067/4885

“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.