SCHEMBL733676

SCHEMBL733676

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

nearest known ligand 0.36

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MMP1 P03956 2/20 0.36
MMP2 P08253 2/20 0.36
MMP3 P08254 2/20 0.36
MMP7 P09237 1/20 0.36
TSHR P16473 1/20 0.30
CA2 P00918 1/20 0.30
SMN1; SMN2 Q16637 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
SCHEMBL3513556 0.86 PDF (0.36) MMP1MMP2MMP3MMP7TSHR
SCHEMBL3509791 0.86 PDF (0.36) MMP1MMP2MMP3MMP7TSHR
SCHEMBL3508923 0.82 TYR (0.40) SMN1; SMN2
SCHEMBL8239347 0.81 TSHR (0.33) TSHRSMN1; SMN2
SCHEMBL731986 0.80 CASP1 (0.39) SMN1; SMN2
SCHEMBL2049299 0.80 CASP1 (0.39) SMN1; SMN2
SCHEMBL10137318 0.80 SMN1; SMN2 (0.45) TSHRCA2SMN1; SMN2
SCHEMBL1983553 0.78 PDF (0.34) MMP1MMP2MMP3MMP7CA2
SCHEMBL731309 0.78 PDF (0.34) MMP1MMP2MMP3MMP7CA2
SCHEMBL13864479 0.78 TSHR (0.33) TSHRCA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
US-8377873-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 US disclosed
US-8377873-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 US disclosed
US-8377873-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 US 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-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
US-20100298210-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-25 US disclosed
US-20100298210-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-25 US disclosed
US-20100298210-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-25 US disclosed
WO-2008051475-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
WO-2008051477-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 (3 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 MMP1 1270/4885MMP2 165/4885MMP3 176/4885
US-20110028494-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC MMP1 1270/4885MMP2 165/4885MMP3 176/4885
US-20100298210-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC MMP1 1112/4885MMP2 146/4885MMP3 161/4885

“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.