SCHEMBL732867

SCHEMBL732867

C=CCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

nearest known ligand 0.59

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ALOX15 P16050 1/20 0.59
NMBR P28336 8/20 0.57
ACE P12821 4/20 0.55
ITGB2 P05107 3/20 0.53
ICAM1 P05362 3/20 0.53
ITGAL P20701 3/20 0.53
ECE1 P42892 1/20 0.52
TACR1 P25103 1/20 0.52

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
SCHEMBL28836525 0.89 ALOX15 (0.64) ALOX15NMBRACEITGB2ICAM1
SCHEMBL28836524 0.89 ALOX15 (0.64) ALOX15NMBRACEITGB2ICAM1
SCHEMBL29908071 0.89 ALOX15 (0.64) ALOX15NMBRACEITGB2ICAM1
SCHEMBL10888014 0.89 ALOX15 (0.64) ALOX15NMBRACEITGB2ICAM1
SCHEMBL8785114 0.86 KCNA5 (0.63) ALOX15NMBRACEITGB2ICAM1
SCHEMBL3820631 0.86 KCNA5 (0.63) ALOX15NMBRACEITGB2ICAM1
SCHEMBL4612012 0.86 KCNA5 (0.63) ALOX15NMBRACEITGB2ICAM1
SCHEMBL11370918 0.84 ALOX15 (0.67) ALOX15ACEITGB2ICAM1ITGAL
SCHEMBL11370921 0.84 ALOX15 (0.67) ALOX15ACEITGB2ICAM1ITGAL
SCHEMBL29062748 0.83 NMBR (0.74) ALOX15NMBRACE

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 14 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
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 ALOX15 1183/4885NMBR 4619/4885ACE 89/4885
US-20110028494-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC ALOX15 1183/4885NMBR 4619/4885ACE 89/4885

“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.