SCHEMBL731863

SCHEMBL731863

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

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 4/20 0.46
CTSK P43235 2/20 0.43
NOD1 Q9Y239 6/20 0.42
HDAC2 Q92769 1/20 0.41
PLA2G2C Q5R387 1/20 0.40
SLC6A5 Q9Y345 1/20 0.39
ITGB3 P05106 1/20 0.39
ITGA2B P08514 1/20 0.39
SIRT2 Q8IXJ6 1/20 0.39
SIRT1 Q96EB6 1/20 0.39
CTSL P07711 1/20 0.39
CTSS P25774 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
SCHEMBL3512595 1.00 TGM2 (0.46) TGM2CTSKNOD1HDAC2PLA2G2C
SCHEMBL3253857 0.96 TGM2 (0.45) TGM2CTSKNOD1HDAC2PLA2G2C
SCHEMBL13679273 0.95 NOD1 (0.46) TGM2CTSKNOD1PLA2G2CSLC6A5
SCHEMBL3243450 0.95 NOD1 (0.46) TGM2CTSKNOD1PLA2G2CSLC6A5
SCHEMBL3311510 0.95 NOD1 (0.46) TGM2CTSKNOD1PLA2G2CSLC6A5
SCHEMBL1273690 0.93 TGM2 (0.47) TGM2CTSKNOD1HDAC2PLA2G2C
SCHEMBL732792 0.93 TGM2 (0.42) TGM2CTSKNOD1PLA2G2CITGB3
SCHEMBL1029103 0.92 TGM2 (0.47) TGM2NOD1PLA2G2CSLC6A5ITGB3
SCHEMBL6570999 0.90 TGM2 (0.44) TGM2CTSKNOD1PLA2G2CITGB3
SCHEMBL731470 0.89 TAS1R3 (0.45) CTSKHDAC2PLA2G2CSIRT2SIRT1

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 72 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-2076278-B1 Macrocyclic HCV NS3 protease inhibitors MERCK SHARP & DOHME (US) 2015-05-06 EP disclosed
EP-2076278-B1 Macrocyclic HCV NS3 protease inhibitors MERCK SHARP & DOHME (US) 2015-05-06 EP disclosed
US-8927569-B2 Macrocyclic compounds as antiviral agents MERCK SHARP & DOHME CORP. (US) 2015-01-06 US disclosed
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
WO-2007015787-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS 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
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS 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
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 TGM2 720/4885CTSK 121/4885NOD1 1125/4885
US-20150266897-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC TGM2 720/4885CTSK 121/4885NOD1 1125/4885

“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.