SCHEMBL4525701

SCHEMBL4525701

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

nearest known ligand 0.31

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.31
LMNA P02545 1/20 0.31
CYP3A4 P08684 1/20 0.31
NFKB1 P19838 1/20 0.31
ADRA1A P35348 1/20 0.31
RAB9A P51151 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
CASP1 P29466 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
SCHEMBL4600207 1.00 TSHR (0.31) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL4526003 0.81 HRH3 (0.34) LMNACASP1
SCHEMBL8249267 0.80 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL733596 0.77 CASP1 (0.39) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL733066 0.76 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL2046468 0.76 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL732771 0.75 CASP1 (0.38) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL3513026 0.75 TYR (0.37) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL6887447 0.74 TSHR (0.34) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL12187972 0.74 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A

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-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-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-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
EP-1910404-A1 HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-16 EP 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 TSHR 4610/4885LMNA 3730/4885CYP3A4 154/4885
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS HAVCR2, GTF3C3, CTSC TSHR 4610/4885LMNA 3730/4885CYP3A4 154/4885

“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.