SCHEMBL11208688

SCHEMBL11208688

COc1cc(SCC(=O)O)c([N+](=O)[O-])cc1OC

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
APEX1 P27695 1/20 0.56
GRK6 P43250 4/20 0.49
ALDH1A1 P00352 4/20 0.45
CYP3A4 P08684 2/20 0.45
MAPT P10636 2/20 0.45
KDM4E B2RXH2 1/20 0.45
ALOX15 P16050 1/20 0.45
PRKDC P78527 1/20 0.45
HSD17B10 Q99714 1/20 0.45
POLB P06746 2/20 0.45
HTT P42858 1/20 0.45
SMN1; SMN2 Q16637 3/20 0.44
NPC1 O15118 2/20 0.44
RAB9A P51151 2/20 0.44
LMNA P02545 2/20 0.43
HPGD P15428 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
EGFR P00533 1/20 0.41
ERBB2 P04626 1/20 0.41

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
SCHEMBL11272946 0.92 APEX1 (0.49) APEX1GRK6ALDH1A1CYP3A4MAPT
SCHEMBL21444943 0.80 ALDH1A1 (0.49) ALDH1A1CYP3A4MAPTKDM4EALOX15
SCHEMBL2698303 0.80 APEX1 (0.64) APEX1ALDH1A1MAPTKDM4EHSD17B10
SCHEMBL2698307 0.80 APEX1 (0.64) APEX1ALDH1A1MAPTKDM4EHSD17B10
SCHEMBL19033105 0.78 ALDH1A1 (0.53) ALDH1A1CYP3A4MAPTKDM4EALOX15
SCHEMBL9160180 0.77 ALDH1A1 (0.56) ALDH1A1CYP3A4MAPTKDM4EALOX15
SCHEMBL7297826 0.77 CYP3A4 (0.52) ALDH1A1CYP3A4MAPTKDM4EALOX15
SCHEMBL2340149 0.77 ALDH1A1 (0.51) ALDH1A1CYP3A4KDM4EHTTSMN1; SMN2
SCHEMBL27433521 0.77 ALDH1A1 (0.51) ALDH1A1MAPTHSD17B10HTTLMNA
SCHEMBL31580183 0.77 ALDH1A1 (0.48) ALDH1A1CYP3A4MAPTKDM4EHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0039440-B1 MEDICINES CONTAINING SUBSTITUTED BENZOTHIAZOL-2-(3H)-ONES Dr. Karl Thomae GmbH (DE) 1983-06-22 EP disclosed
US-4353919-A Analgesic and antipyretic pharmaceutical compositions containing a benzothiazol-2(3H)-one DR. KARL THOMAE GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1982-10-12 US disclosed
EP-0039440-A1 Medicines containing substituted benzothiazol-2-(3H)-ones Dr. Karl Thomae GmbH (DE) 1981-11-11 EP disclosed