SCHEMBL12271908

SCHEMBL12271908

COc1cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c1

nearest known ligand 0.60

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MTNR1B P49286 13/20 0.60
MTNR1A P48039 12/20 0.60
ESR1 P03372 1/20 0.45
ALOX15 P16050 1/20 0.42
HSD17B2 P37059 2/20 0.39
HSD17B1 P14061 1/20 0.39
PER2 O15055 1/20 0.39
CRY1 Q16526 1/20 0.39
CRY2 Q49AN0 1/20 0.39
ALDH1A1 P00352 1/20 0.39

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
SCHEMBL30060301 0.96 MTNR1B (0.57) MTNR1BMTNR1AESR1ALOX15HSD17B2
SCHEMBL25118360 0.96 MTNR1B (0.57) MTNR1BMTNR1AESR1ALOX15HSD17B2
SCHEMBL245816 0.89 MTNR1A (0.51) MTNR1BMTNR1AESR1ALOX15
Water SCHEMBL28663040 0.88 MTNR1A (0.50) MTNR1BMTNR1AESR1ALOX15ALDH1A1
SCHEMBL17685579 0.88 ESR1 (0.51) MTNR1BMTNR1AESR1ALOX15
SCHEMBL309045 0.88 MTNR1A (0.50) MTNR1BMTNR1AESR1ALOX15
SCHEMBL5522288 0.87 MTNR1A (0.49) MTNR1BMTNR1AESR1ALOX15
Water SCHEMBL20853630 0.87 MTNR1A (0.49) MTNR1BMTNR1AESR1ALOX15ALDH1A1
SCHEMBL6393658 0.86 MTNR1A (0.49) MTNR1BMTNR1AESR1ALOX15ALDH1A1
SCHEMBL4136828 0.86 MTNR1A (0.48) MTNR1BMTNR1AESR1ALOX15ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8017352-B2 Seafood spoilage indicator AGENTASE, LLC (US) 2011-09-13 US disclosed
US-20100028927-A1 SEAFOOD SPOILAGE INDICATOR AGENTASE, LLC (US) 2010-02-04 US disclosed