SCHEMBL4526003

SCHEMBL4526003

C=CCCCOC(=O)N[C@H](C(=O)O)C1(C)CCCCC1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 2/20 0.34
NR1H2 P55055 1/20 0.33
NR1H3 Q13133 1/20 0.33
CTSL P07711 2/20 0.32
CTSB P07858 2/20 0.32
CTSK P43235 2/20 0.32
ALDH1A1 P00352 2/20 0.31
LMNA P02545 1/20 0.31
MME P08473 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
CASP1 P29466 1/20 0.31
HRH4 Q9H3N8 1/20 0.31

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
SCHEMBL4525701 0.81 TSHR (0.31) LMNACASP1
SCHEMBL4600207 0.81 TSHR (0.31) LMNACASP1
SCHEMBL18881788 0.78 ALDH1A1 (0.34) CTSLCTSBCTSKALDH1A1LMNA
SCHEMBL2455577 0.78 HRH3 (0.40) HRH3CTSKALDH1A1L3MBTL1
SCHEMBL15424523 0.77
SCHEMBL4599392 0.77 NR1H2 (0.36) HRH3NR1H2NR1H3ALDH1A1LMNA
SCHEMBL8250067 0.76 ALDH1A1 (0.39) HRH3ALDH1A1LMNAL3MBTL1HRH4
SCHEMBL1260149 0.75
SCHEMBL14827615 0.74 TSHR (0.34) MME
SCHEMBL19771835 0.74 HRH4 (0.38) HRH3ALDH1A1LMNAL3MBTL1HRH4

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 12 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-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-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
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

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 HRH3 4618/4885NR1H2 1166/4885NR1H3 1164/4885
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS HAVCR2, GTF3C3, CTSC HRH3 4618/4885NR1H2 1166/4885NR1H3 1164/4885

“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.