SCHEMBL4540426

SCHEMBL4540426

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

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GRN P28799 1/20 0.41
SORT1 Q99523 1/20 0.41
PPARA Q07869 2/20 0.33
CTSK P43235 5/20 0.32
CTSL P07711 2/20 0.32
CTSS P25774 2/20 0.32
TGM2 P21980 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
PPARG P37231 1/20 0.32
PYGL P06737 1/20 0.31
CYP2C9 P11712 1/20 0.31
CASP1 P29466 3/20 0.31
TSHR P16473 2/20 0.30
LMNA P02545 1/20 0.30
CYP3A4 P08684 1/20 0.30
NFKB1 P19838 1/20 0.30
ADRA1A P35348 1/20 0.30
RAB9A P51151 1/20 0.30
TDP1 Q9NUW8 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
SCHEMBL6887447 0.85 TSHR (0.34) CTSKCTSLCTSSTGM2SMN1; SMN2
SCHEMBL29773967 0.84 GRN (0.46) GRNSORT1PPARACTSKCTSL
SCHEMBL29773998 0.84 GRN (0.46) GRNSORT1PPARACTSKCTSL
SCHEMBL733026 0.82 GRN (0.42) GRNSORT1PPARACTSKCTSL
SCHEMBL1049866 0.82 SYK (0.38) PPARACTSKCTSLCTSSTGM2
SCHEMBL2896984 0.81 TGM2 (0.42) CTSKCTSLCTSSTGM2SMN1; SMN2
SCHEMBL8249267 0.80 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL2046468 0.79 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL733066 0.79 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL8031739 0.79 TGM2 (0.31) TGM2

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-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
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
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 GRN 3428/4885SORT1 4548/4885PPARA 3660/4885
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS HAVCR2, GTF3C3, CTSC GRN 3428/4885SORT1 4548/4885PPARA 3660/4885

“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.