SCHEMBL4629200

SCHEMBL4629200

N=C(N)Nc1ccc([S])cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2 P00734 2/20 0.42
PRSS1 P07477 2/20 0.42
PRSS2 P07478 1/20 0.42
PRSS3 P35030 1/20 0.42
TMPRSS6 Q8IU80 1/20 0.42
ST14 Q9Y5Y6 1/20 0.42
ALDH1A1 P00352 5/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
ALOX12 P18054 1/20 0.39
CYP2C19 P33261 1/20 0.39
TP53 P04637 1/20 0.38
TYR P14679 1/20 0.38
TSHR P16473 1/20 0.38
TAS2R38 P59533 1/20 0.38
HSD17B10 Q99714 1/20 0.38
PEPD P12955 1/20 0.37
GAA P10253 2/20 0.36

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
SCHEMBL1996992 0.87 F2 (0.50) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL399197 0.80 KIF11 (0.48) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL6880468 0.78 F2 (0.43) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL447770 0.78 PEPD (0.60) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL1438380 0.78 MAPT (0.56) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL348736 0.76 F2 (0.42) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL1186622 0.76 NPC1 (0.61) F2ALDH1A1CYP3A4CYP2D6CYP2C9
SCHEMBL4029597 0.76 ALDH1A1 (0.61) F2PRSS1PRSS2PRSS3ST14
Hydrochloric Acid SCHEMBL7249753 0.76 MAPT (0.54) F2PRSS1PRSS2PRSS3TMPRSS6
SCHEMBL166139 0.76 KIF11 (0.55) CYP3A4CYP2C19MAPTKMT2ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1534734-B1 METHOD FOR THE SYNTHESIS AND SELECTIVE BIOCATALYTIC MODIFICATION OF PEPTIDES, PEPTIDE MIMETICS AND PROTEINS ROCHE DIAGNOSTICS GMBH (DE) 2008-05-07 EP claimed
US-20060149035-A1 Method for the synthesis and selective biocatalytic modification of peptides, peptide mimetics and proteins ROCHE DIAGNOSTICS GMBH (DE) 2006-07-06 US claimed
EP-1534734-A1 METHOD FOR THE SYNTHESIS AND SELECTIVE BIOCATALYTIC MODIFICATION OF PEPTIDES, PEPTIDE MIMETICS AND PROTEINS BOEHRINGER MANNHEIM GMBH (DE) 2005-06-01 EP claimed
WO-2004024751-A1 METHOD FOR THE SYNTHESIS AND SELECTIVE BIOCATALYTIC MODIFICATION OF PEPTIDES, PEPTIDE MIMETICS AND PROTEINS F. HOFFMANN-LA ROCHE AG (CH) 2004-03-25 WO claimed
EP-1534734-B1 METHOD FOR THE SYNTHESIS AND SELECTIVE BIOCATALYTIC MODIFICATION OF PEPTIDES, PEPTIDE MIMETICS AND PROTEINS ROCHE DIAGNOSTICS GMBH (DE) 2008-05-07 EP disclosed
US-20060149035-A1 Method for the synthesis and selective biocatalytic modification of peptides, peptide mimetics and proteins ROCHE DIAGNOSTICS GMBH (DE) 2006-07-06 US disclosed
EP-1534734-A1 METHOD FOR THE SYNTHESIS AND SELECTIVE BIOCATALYTIC MODIFICATION OF PEPTIDES, PEPTIDE MIMETICS AND PROTEINS BOEHRINGER MANNHEIM GMBH (DE) 2005-06-01 EP disclosed
WO-2004024751-A1 METHOD FOR THE SYNTHESIS AND SELECTIVE BIOCATALYTIC MODIFICATION OF PEPTIDES, PEPTIDE MIMETICS AND PROTEINS F. HOFFMANN-LA ROCHE AG (CH) 2004-03-25 WO disclosed