SCHEMBL5679181

SCHEMBL5679181

O=CC(CC(=O)O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 7/20 0.64
CA1 P00915 1/20 0.52
CA2 P00918 1/20 0.52
MMP1 P03956 1/20 0.52
MMP2 P08253 1/20 0.52
MMP9 P14780 1/20 0.52
MMP8 P22894 1/20 0.52
MMP13 P45452 1/20 0.52
THRB P10828 1/20 0.49
HTT P42858 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
F2 P00734 1/20 0.46
PRSS1 P07477 1/20 0.46
PRSS2 P07478 1/20 0.46
PRSS3 P35030 1/20 0.46
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
ALDH1A1 P00352 1/20 0.45
GAA P10253 1/20 0.45
HPGD P15428 1/20 0.45

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
SCHEMBL8414183 0.94 CASP1 (0.58) CASP1CA1CA2MMP1MMP2
SCHEMBL25272541 0.85 CA1 (0.55) CA1CA2MMP1MMP2MMP9
SCHEMBL25225632 0.85 CA1 (0.55) CA1CA2MMP1MMP2MMP9
SCHEMBL7827745 0.77 MMP1 (0.62) CA1CA2MMP1MMP2MMP9
SCHEMBL18114379 0.77 MMP1 (0.62) CA1CA2MMP1MMP2MMP9
SCHEMBL5683299 0.77 CASP1 (0.82) CASP1HTTF2PRSS1PRSS2
SCHEMBL5680762 0.77 CASP1 (0.66) CASP1MMP2ALDH1A1CYP1A2
SCHEMBL18814475 0.76 CA1 (0.51) CA1CA2MMP1MMP2MMP9
SCHEMBL5683133 0.76 CASP1 (0.65) CASP1
SCHEMBL5680759 0.76 CASP1 (0.65) CASP1CA1CA2TDP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0932600-B1 SULFONAMIDE SUBSTITUTED ASPARTIC ACID INTERLEUKIN-1BETA CONVERTING ENZYME INHIBITORS WARNER LAMBERT CO (US) 2006-02-08 EP claimed
US-6083981-A USEFUL FOR TREATMENT OF STROKE, INFLAMMATORY DISEASES, SEPTIC SHOCK, REPERFUSION INJURY, ALZHEIMER'S DISEASE, SHIGELLOSIS WARNER-LAMBERT COMPANY (US) 2000-07-04 US claimed
EP-0932600-B1 SULFONAMIDE SUBSTITUTED ASPARTIC ACID INTERLEUKIN-1BETA CONVERTING ENZYME INHIBITORS WARNER LAMBERT CO (US) 2006-02-08 EP disclosed
US-6083981-A USEFUL FOR TREATMENT OF STROKE, INFLAMMATORY DISEASES, SEPTIC SHOCK, REPERFUSION INJURY, ALZHEIMER'S DISEASE, SHIGELLOSIS WARNER-LAMBERT COMPANY (US) 2000-07-04 US disclosed
US-6054487-A ADMINISTERING AN INTERLEUKIN-ONE BETA CONVERTING ENZYME SUFFICIENT TO INHIBIT PRODUCTION OF GAMMA-INTERFERON BASF AKTIENGESELLSCHAFT (DE) 2000-04-25 US disclosed