SCHEMBL11021170

SCHEMBL11021170

NCCCC(Br)C(=O)OCc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.46
PRSS1 P07477 1/20 0.46
PRSS2 P07478 1/20 0.46
PRSS3 P35030 1/20 0.46
TPSAB1 Q15661 1/20 0.46
MAPK1 P28482 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
SLC6A2 P23975 1/20 0.45
SLC6A3 Q01959 1/20 0.45
KMT2A Q03164 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
LTA4H P09960 1/20 0.42
ITGB3 P05106 4/20 0.42
ITGA2B P08514 4/20 0.42
EPOR P19235 1/20 0.42
LMNA P02545 1/20 0.41
HCAR2 Q8TDS4 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
SCHEMBL9055604 0.95 LTA4H (0.47) ALDH1A1PRSS1PRSS2PRSS3TPSAB1
SCHEMBL10825434 0.90 ALDH1A1 (0.49) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL8314105 0.87 ALDH1A1 (0.55) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL8316651 0.87 ALDH1A1 (0.55) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL7973322 0.86 ALDH1A1 (0.47) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL10689608 0.84 ALDH1A1 (0.52) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL7973064 0.84 TDP1 (0.49) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL10825450 0.83 ALDH1A1 (0.52) ALDH1A1MAPK1L3MBTL1SLC6A2SLC6A3
SCHEMBL11588837 0.83 ALDH1A1 (0.47) ALDH1A1PRSS1PRSS2PRSS3TPSAB1
SCHEMBL4622400 0.83 LTA4H (0.52) ALDH1A1PRSS1PRSS2PRSS3TPSAB1

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
EP-0159156-A1 Hydroxy substituted ureido amino and imino acids E.R. Squibb & Sons, Inc. (US) 1985-10-23 EP disclosed