SCHEMBL8632310

SCHEMBL8632310

CC(C)(C)OC(=O)N[C@@H](CC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 3/20 0.53
PPARG P37231 2/20 0.53
KLK7 P49862 1/20 0.49
KLK5 Q9Y337 1/20 0.49
CACNA1B Q00975 4/20 0.48
ALDH1A1 P00352 1/20 0.47
MAPT P10636 1/20 0.47
HDAC1 Q13547 1/20 0.46
HDAC2 Q92769 1/20 0.46
CTSL P07711 1/20 0.45
ITGA4 P13612 1/20 0.44
ITGB7 P26010 1/20 0.44

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
SCHEMBL14456732 0.85 KLK7 (0.52) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL5623452 0.85 KLK7 (0.52) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL29402178 0.85 KLK7 (0.53) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL19104158 0.85 CACNA1B (0.53) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL14446364 0.84 PPARA (0.56) PPARAPPARGCACNA1BALDH1A1MAPT
SCHEMBL4848380 0.84 PPARA (0.50) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL28054337 0.84 PPARA (0.61) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL1025258 0.84 PPARA (0.50) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL28054294 0.84 PPARA (0.61) PPARAPPARGKLK7KLK5CACNA1B
SCHEMBL31195279 0.82 PPARA (0.56) PPARAPPARGCACNA1BALDH1A1MAPT

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
US-5830864-A RIBONUCLEOTIDE REDUCTASE INHIBITOR BOEHRINGER INGELHEIM (CANADA), LTD. (CA) 1998-11-03 US disclosed
EP-0560274-B1 Antiherpes peptide derivatives having a ureido N-terminus BOEHRINGER INGELHEIM CA LTD (CA) 1998-06-24 EP disclosed
US-5700780-A OLIGOPEPTIDE VIRICIDES; RIBONUCLEOTIDE REDUCTASE ENZYME INHIBITOR BOEHRINGER INGELHEIM (CANADA), LTD. (CA) 1997-12-23 US disclosed
EP-0493770-B1 Antiherpes compositions BOEHRINGER INGELHEIM CA LTD (CA) 1997-08-06 EP disclosed
EP-0493767-B1 Synergistic combination for treating herpes infections BIO MEGA BOEHRINGER INGELHEIM (CA) 1997-03-19 EP disclosed
US-5552384-A Antiherpes compositions and method of use BIO-MEGA BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1996-09-03 US disclosed
US-5484771-A RIBONUCLEOTIDE REDUCTASE INHIBITORS BIO-MEGA/BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1996-01-16 US disclosed
EP-0411332-B1 Antiviral peptides having a 2-oxoalkyl amino acid side chain BIO MEGA BOEHRINGER INGELHEIM (CA) 1995-12-06 EP disclosed
EP-0461546-B1 Antiherpes peptide derivatives having a 1,4-dioxo-C4 N-terminus BIO MEGA BOEHRINGER INGELHEIM (CA) 1995-03-22 EP disclosed
US-5380727-A Antiviral nucleoside analog and a ribonucleotide reductase inhibiting peptide derivative BIO-MEGA, INC. (CA) 1995-01-10 US disclosed
EP-0560274-A1 Antiherpes peptide derivatives having a ureido N-terminus BIO-MEGA/BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1993-09-15 EP disclosed
EP-0493767-A2 Synergistic combination for treating herpes infections BIO-MEGA/BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1992-07-08 EP disclosed
EP-0493770-A2 Antiherpes compositions BIO-MEGA/BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1992-07-08 EP disclosed
EP-0461546-A2 Antiherpes peptide derivatives having a 1,4-dioxo-C4 N-terminus BIO-MEGA/BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1991-12-18 EP disclosed
EP-0411332-A1 Antiviral peptides having a 2-oxoalkyl amino acid side chain BIO-MEGA/BOEHRINGER INGELHEIM RESEARCH INC. (CA) 1991-02-06 EP disclosed