SCHEMBL4730554

SCHEMBL4730554

O=CCSCCCN(CCc1ccccc1)C(=O)O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.44
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
KMT2A Q03164 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
ALOX5 P09917 4/20 0.42
REN P00797 2/20 0.42
CA2 P00918 1/20 0.39
HDAC1 Q13547 2/20 0.39
HDAC3 O15379 1/20 0.39
MAPK1 P28482 1/20 0.39
ADRA1A P35348 1/20 0.39
HDAC4 P56524 1/20 0.39
SLC6A3 Q01959 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC10 Q969S8 1/20 0.39
HDAC11 Q96DB2 1/20 0.39
HDAC8 Q9BY41 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
SCHEMBL4533716 0.89 LMNA (0.35) MEN1NPC1RAB9AKMT2ATDP1
SCHEMBL4529767 0.86 TAAR1 (0.42) MEN1KMT2AHDAC1SMN1; SMN2LMNA
SCHEMBL4514375 0.84 HDAC1 (0.43) MEN1KMT2ATDP1HDAC1HDAC8
SCHEMBL1180759 0.83 TAAR1 (0.39) NPC1RAB9ASMN1; SMN2L3MBTL1KDM4E
SCHEMBL4532458 0.83 L3MBTL1 (0.39) MEN1NPC1RAB9AKMT2ATDP1
SCHEMBL4726672 0.83 TDP1 (0.46) MEN1NPC1RAB9AKMT2ATDP1
SCHEMBL7455663 0.82 CA2 (0.54) CA2HDAC1HDAC3MAPK1ADRA1A
SCHEMBL4520076 0.80 SIGMAR1 (0.55) SLC6A3
SCHEMBL4524941 0.79 PTPRC (0.36) SMN1; SMN2L3MBTL1GAA
SCHEMBL5933377 0.78 TDP1 (0.66) MEN1NPC1RAB9AKMT2ATDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008041914-A1 5-(2-AMINO-L-HYDROXYETHYL)-8-HYDROXY-2-OXOQUINOLINE DERIVATIVES AND OTHER COMPOUNDS AS β2 -ADRENERGIC AGONISTS ASTRAZENECA AB (SE) 2008-04-10 WO disclosed