SCHEMBL788049

SCHEMBL788049

CC(C)(C)OC(=O)C1(S(N)(=O)=O)CC1

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CA1 P00915 6/20 0.37
CA2 P00918 6/20 0.37
CA12 O43570 5/20 0.37
CA9 Q16790 5/20 0.37
CA14 Q9ULX7 1/20 0.37
NPSR1 Q6W5P4 1/20 0.34
CYP4F2 P78329 1/20 0.31
CYP4A11 Q02928 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
SCHEMBL51396 0.77 NPSR1 (0.57) CA1CA2CA12CA9CA14
SCHEMBL25588835 0.74 CA12 (0.32) CA1CA12CA14NPSR1CYP4F2
SCHEMBL26143735 0.73 CA1 (0.38) CA1CA2CA12CA9CA14
SCHEMBL2312894 0.70 MAPK1 (0.34) CA1CA2CA12CA9CA14
SCHEMBL21393556 0.68 ALDH1A1 (0.34) NPSR1
SCHEMBL10004931 0.67 MAPK1 (0.35) CYP4F2CYP4A11
SCHEMBL10835890 0.67 USP2 (0.33) CYP4F2CYP4A11
SCHEMBL3295142 0.67 MAPK1 (0.33) NPSR1CYP4F2CYP4A11
SCHEMBL20699067 0.67 CA1 (0.36) CA1CA2CA12CA9CA14
SCHEMBL4499031 0.67 MAPK1 (0.33) CYP4F2CYP4A11

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 19 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1910378-B1 HEPATITIS C INHIBITOR PEPTIDE ANALOGS BOEHRINGER INGELHEIM INT (DE) 2012-06-20 EP disclosed
EP-1771453-B1 HEPATITIS C INHIBITOR DIPEPTIDE ANALOGS BOEHRINGER INGELHEIM INT (DE) 2012-05-30 EP disclosed
US-20120094897-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2012-04-19 US disclosed
WO-2012037259-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2012-03-22 WO disclosed
EP-1771454-B1 HEPATITIS C INHIBITOR PEPTIDE ANALOGS BOEHRINGER INGELHEIM INT (DE) 2011-06-15 EP disclosed
US-20110082182-A1 THERAPEUTIC ANTIVIRAL PEPTIDES INTERMUNE, INC. (US) 2011-04-07 US disclosed
EP-1673385-B1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INT (DE) 2011-03-02 EP disclosed
US-7767818-B2 Hepatitis C inhibitor dipeptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-08-03 US disclosed
US-7696242-B2 Hepatitis C inhibitor peptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-13 US disclosed
US-20100087382-A1 Inhibitors of Hepatitis C NS3 Protease BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-08 US disclosed
US-20100028300-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-02-04 US disclosed
US-7642235-B2 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-01-05 US disclosed
US-20090156822-A1 Hepatitis C Inhibitor Dipeptide Analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-06-18 US disclosed
US-7511157-B2 racemic mixtures, stereoisomers or optical isomers, useful as protease inhibitors; viricides BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-31 US disclosed
US-20080200497-A1 Hepatitis C Inhibitor Peptide Analogs BAILEY MURRAY D 2008-08-21 US disclosed
CN-1856502-A Macrocyclic peptides active against hepatitis C virus BOEHRINGER INGELHEIM INT (DE) 2006-11-01 CN disclosed
US-20060046965-A1 Hepatitis C inhibitor dipeptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-02 US disclosed
US-20060019905-A1 inhibitors of the hepatitis C virus NS3 protease; azalactone intermediate reacted with cycloalkylsulfonamide and decylization; urea or carbamate-terminated alkylglycine, hydroxyproline, cyclopropylglycine tripeptide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-26 US disclosed
US-20050080005-A1 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-04-14 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 (9 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-20100087382-A1 Inhibitors of Hepatitis C NS3 Protease RNASE1, GTF3C3, CTRL CA1 4225/4885CA2 4322/4885CA12 4614/4885
US-20090156822-A1 Hepatitis C Inhibitor Dipeptide Analogs DPP3, CTSC, ANPEP CA1 3700/4885CA2 4543/4885CA12 3518/4885
US-20120094897-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS REPLICATION EIF2AK2, HAVCR2, HDGF CA1 4721/4885CA2 4249/4885CA12 4423/4885
US-20060046965-A1 Hepatitis C inhibitor dipeptide analogs DPP3, CTSC, ANPEP CA1 3700/4885CA2 4543/4885CA12 3518/4885
US-20110082182-A1 THERAPEUTIC ANTIVIRAL PEPTIDES SARS1, VIP, MAVS CA1 4316/4885CA2 4291/4885CA12 3218/4885
US-20100028300-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS CTRL, RPP30, RNASE1 CA1 3041/4885CA2 3761/4885CA12 2763/4885
US-20060019905-A1 inhibitors of the hepatitis C virus NS3 protease; azalactone intermediate reacted with cycloalkylsulfonamide and decylization; urea or carbamate-terminated alkylglycine, hydroxyproline, cyclopropylglycine tripeptide CPN1, HPN, CTSC CA1 2282/4885CA2 3158/4885CA12 2553/4885
US-20080200497-A1 Hepatitis C Inhibitor Peptide Analogs HAVCR2, ZC3HAV1, CTSC CA1 3294/4885CA2 4559/4885CA12 3304/4885
US-20050080005-A1 Macrocyclic peptides active against the hepatitis C virus CTRL, RPP30, RNASE1 CA1 3041/4885CA2 3761/4885CA12 2763/4885

“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.