SCHEMBL8445238

SCHEMBL8445238

NNC(=O)CC[S+]([O-])Cc1ccco1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 7/20 0.40
ALDH1A1 P00352 6/20 0.40
L3MBTL1 Q9Y468 4/20 0.40
HPGD P15428 3/20 0.40
MAPT P10636 2/20 0.40
KDM4E B2RXH2 1/20 0.40
PTPN7 P35236 1/20 0.40
HSD17B10 Q99714 1/20 0.40
KMT2A Q03164 2/20 0.40
GAA P10253 1/20 0.40
ALOX5 P09917 1/20 0.38
TDP1 Q9NUW8 3/20 0.36
RECQL P46063 2/20 0.36
ESR2 Q92731 1/20 0.36
CTDSP1 Q9GZU7 1/20 0.36
NPC1 O15118 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
APAF1 O14727 1/20 0.36
CACNA1B Q00975 1/20 0.36
APBA1 Q02410 1/20 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
SCHEMBL17038874 0.81 ALDH1A1 (0.45) POLBALDH1A1L3MBTL1HPGDMAPT
SCHEMBL25097667 0.77 ALDH1A1 (0.39) POLBALDH1A1L3MBTL1HPGDMAPT
SCHEMBL17035939 0.77 RIPK1 (0.39) POLBALDH1A1L3MBTL1HPGDMAPT
SCHEMBL4418032 0.77 NTRK1 (0.48) POLBALDH1A1L3MBTL1HPGDMAPT
SCHEMBL6433645 0.74 ALOX5 (0.46) POLBALDH1A1L3MBTL1MAPTHSD17B10
SCHEMBL9519142 0.72 ALDH1A1 (0.41) ALDH1A1L3MBTL1HPGDMAPTHSD17B10
SCHEMBL19667831 0.72 KDM4E (0.48) POLBALDH1A1L3MBTL1MAPTKDM4E
SCHEMBL8448644 0.72 CHRM2 (0.54) POLBALDH1A1L3MBTL1HPGDMAPT
SCHEMBL9083176 0.71 ALDH1A1 (0.40) POLBALDH1A1L3MBTL1HPGDMAPT
SCHEMBL8440662 0.71 ALDH1A1 (0.60) POLBALDH1A1L3MBTL1HPGDMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0583421-B1 SUBSTITUTED DIBENZOXAZEPINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND METHODS OF USE SEARLE & CO (US) 1999-06-16 EP claimed
EP-0512400-B1 Substituted dibenzoxazepine compounds, pharmaceutical compositions and methods of use SEARLE & CO (US) 1998-12-02 EP claimed
US-5576315-A Substituted dibenzoxazepine compounds and methods for treating osteoporosis and ischemia G.D. SEARLE & CO. (US) 1996-11-19 US claimed
US-5464830-A ANALGESICS G. D. SEARLE & CO. (US) 1995-11-07 US claimed
WO-1992019617-A2 SUBSTITUTED DIBENZOXAZEPINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND METHODS OF USE G.D. SEARLE & CO. (US) 1992-11-12 WO claimed
EP-0583421-B1 SUBSTITUTED DIBENZOXAZEPINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND METHODS OF USE SEARLE & CO (US) 1999-06-16 EP disclosed
EP-0512400-B1 Substituted dibenzoxazepine compounds, pharmaceutical compositions and methods of use SEARLE & CO (US) 1998-12-02 EP disclosed
US-5576315-A Substituted dibenzoxazepine compounds and methods for treating osteoporosis and ischemia G.D. SEARLE & CO. (US) 1996-11-19 US disclosed
US-5464830-A ANALGESICS G. D. SEARLE & CO. (US) 1995-11-07 US disclosed
US-5378840-A Substituted dibenzoxazepine compounds G. D. SEARLE & CO. (US) 1995-01-03 US disclosed
WO-1992019617-A2 SUBSTITUTED DIBENZOXAZEPINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND METHODS OF USE G.D. SEARLE & CO. (US) 1992-11-12 WO disclosed
EP-0512400-A1 Substituted dibenzoxazepine compounds, pharmaceutical compositions and methods of use G.D. Searle & Co. (US) 1992-11-11 EP disclosed