SCHEMBL8104773

SCHEMBL8104773

COc1ccc(CS[C@H]2C[C@@H](C(O)CC(=O)OC(C)(C)C)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.42
ALDH1A1 P00352 5/20 0.40
MAPK1 P28482 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
CACNA1B Q00975 1/20 0.38
MAPT P10636 2/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
SLC6A2 P23975 1/20 0.35
SLC6A4 P31645 1/20 0.35
SLC6A3 Q01959 1/20 0.35
KCNJ1 P48048 1/20 0.35
KCNH2 Q12809 1/20 0.35
HTR2A P28223 1/20 0.35
HPGD P15428 1/20 0.34
HTRA1 Q92743 1/20 0.34
PPARG P37231 1/20 0.34
PPARA Q07869 1/20 0.34
NR1D1 P20393 1/20 0.34
CCR5 P51681 2/20 0.34

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
SCHEMBL8109010 0.91 GAA (0.41) GAAALDH1A1MAPK1L3MBTL1MAPT
SCHEMBL8095057 0.91 GAA (0.41) GAAALDH1A1MAPK1L3MBTL1MAPT
SCHEMBL8102848 0.91 GAA (0.41) GAAALDH1A1MAPK1L3MBTL1MAPT
SCHEMBL8104715 0.88 GAA (0.44) GAAALDH1A1MAPK1L3MBTL1CACNA1B
SCHEMBL8102902 0.88 GAA (0.44) GAAALDH1A1MAPK1L3MBTL1CACNA1B
SCHEMBL8108806 0.88 MAPT (0.36) GAAALDH1A1MAPK1CACNA1BMAPT
SCHEMBL8108807 0.82 CCR5 (0.39) CCR5
SCHEMBL8535538 0.82 SMN1; SMN2 (0.41) GAAALDH1A1MAPK1L3MBTL1MAPT
SCHEMBL8104565 0.82 SMN1; SMN2 (0.41) GAAALDH1A1MAPK1L3MBTL1MAPT
SCHEMBL8104449 0.81 ALDH1A1 (0.37) GAAALDH1A1MAPTSMN1; SMN2SLC6A2

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-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed
EP-0882728-A1 1-METHYLCARBAPENEM DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-09 EP disclosed