SCHEMBL4053689

SCHEMBL4053689

O=C1NC(=S)SC1=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.58
CRHR2 Q13324 1/20 0.58
GSK3B P49841 2/20 0.56
MMP3 P08254 1/20 0.56
MMP13 P45452 1/20 0.56
HPGD P15428 2/20 0.53
MAPT P10636 3/20 0.53
ALDH1A1 P00352 2/20 0.53
LMNA P02545 2/20 0.53
GAA P10253 2/20 0.53
IDH1 O75874 1/20 0.52
NAT1 P18440 1/20 0.52
CSNK2A2 P19784 1/20 0.52
CLK1 P49759 1/20 0.52
CSNK2B P67870 1/20 0.52
CSNK2A1 P68400 1/20 0.52
DYRK1A Q13627 1/20 0.52
DYRK1B Q9Y463 1/20 0.52
MCL1 Q07820 2/20 0.51
NPSR1 Q6W5P4 2/20 0.51

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
SCHEMBL4053687 1.00 CRHBP (0.58) CRHBPCRHR2GSK3BMMP3MMP13
SCHEMBL1250831 0.81 CRHBP (0.71) CRHBPCRHR2GSK3BIDH1NAT1
SCHEMBL1250835 0.81 CRHBP (0.71) CRHBPCRHR2GSK3BIDH1NAT1
SCHEMBL15091291 0.81 CRHBP (0.71) CRHBPCRHR2GSK3BIDH1NAT1
SCHEMBL7969788 0.79 MMP3 (0.67) CRHBPCRHR2GSK3BMMP3MMP13
SCHEMBL7969787 0.79 MMP3 (0.67) CRHBPCRHR2GSK3BMMP3MMP13
SCHEMBL2184426 0.78 MAPT (0.84) CRHBPCRHR2GSK3BMMP3MMP13
SCHEMBL2184424 0.78 MAPT (0.84) CRHBPCRHR2GSK3BMMP3MMP13
SCHEMBL17183508 0.78 MAPT (0.84) CRHBPCRHR2GSK3BMMP3MMP13
SCHEMBL13499567 0.77 GAA (0.57) CRHBPCRHR2GSK3BHPGDMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009109999-A1 NOVEL PROTEIN TYROSINE PHOSPHATASE - IB INHIBITORS LUPIN LIMITED (IN) 2009-09-11 WO disclosed