SCHEMBL733026

SCHEMBL733026

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRN P28799 1/20 0.42
SORT1 Q99523 1/20 0.42
TGM2 P21980 2/20 0.35
CTSK P43235 2/20 0.35
CTSL P07711 1/20 0.35
CTSS P25774 1/20 0.35
SMN1; SMN2 Q16637 3/20 0.35
LMNA P02545 2/20 0.35
USP2 O75604 2/20 0.35
CYP3A4 P08684 2/20 0.35
MAPT P10636 2/20 0.35
RECQL P46063 1/20 0.35
PPARA Q07869 2/20 0.34
PPARG P37231 1/20 0.33
ALDH1A1 P00352 2/20 0.32
PYGL P06737 1/20 0.32
CYP2C9 P11712 1/20 0.32
ITGB3 P05106 2/20 0.32
ITGA2B P08514 2/20 0.32
CASP1 P29466 1/20 0.32

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
SCHEMBL29773998 0.86 GRN (0.46) GRNSORT1CTSKCTSLCTSS
SCHEMBL29773967 0.86 GRN (0.46) GRNSORT1CTSKCTSLCTSS
SCHEMBL4540426 0.82 GRN (0.41) GRNSORT1TGM2CTSKCTSL
SCHEMBL733515 0.81 ALDH1A1 (0.47) LMNAMAPTALDH1A1
SCHEMBL3813789 0.81 PLA2G2C (0.46) TGM2CTSKSMN1; SMN2PYGLCYP2C9
SCHEMBL732792 0.80 TGM2 (0.42) TGM2CTSKITGB3ITGA2BPLA2G2C
SCHEMBL1647050 0.79 PPARA (0.49) CTSKCTSLCTSSSMN1; SMN2MAPT
SCHEMBL1647047 0.79 PPARA (0.49) CTSKCTSLCTSSSMN1; SMN2MAPT
SCHEMBL14542733 0.79 GRN (0.49) GRNSORT1CTSKCTSLCTSS
SCHEMBL12513814 0.79 GRN (0.49) GRNSORT1CTSKCTSLCTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
EP-1913016-B1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-01-16 EP disclosed
EP-1913016-B1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-01-16 EP disclosed
US-8278322-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-10-02 US disclosed
US-8278322-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-10-02 US disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 US disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 US disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 US disclosed
US-20110028494-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2011-02-03 US disclosed
US-20110028494-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2011-02-03 US disclosed
US-20100317623-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-12-16 US disclosed
US-20100317623-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-12-16 US disclosed
US-20100317623-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-12-16 US disclosed
WO-2008051475-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 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-20100317623-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC GRN 3428/4885SORT1 4548/4885TGM2 720/4885
US-20110028494-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC GRN 3428/4885SORT1 4548/4885TGM2 720/4885

“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.