SCHEMBL11586552

SCHEMBL11586552

Nc1ccc(CNC(CC(=O)O)C(=O)O)cc1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 5/20 0.50
ITGA5 P08648 5/20 0.50
ITGB3 P05106 4/20 0.48
ITGAV P06756 4/20 0.48
GAA P10253 1/20 0.47
MAPT P10636 1/20 0.47
MEP1B Q16820 2/20 0.43
CA2 P00918 3/20 0.41
ANPEP P15144 1/20 0.40
ERAP2 Q6P179 1/20 0.40
POLB P06746 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
CA1 P00915 1/20 0.39
MME P08473 1/20 0.38

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
SCHEMBL12311004 0.91 GAA (0.53) GAAMAPTMEP1BCA2CA1
SCHEMBL1097115 0.85 ITGB1 (0.51) ITGB1ITGA5ITGB3ITGAVMEP1B
SCHEMBL31267566 0.84 GAA (0.62) GAAMAPTMEP1BPOLBMME
SCHEMBL60483 0.84 GAA (0.62) GAAMAPTMEP1BPOLBMME
SCHEMBL60484 0.84 GAA (0.62) GAAMAPTMEP1BPOLBMME
SCHEMBL5577139 0.84 MEP1B (0.48) ITGB1ITGA5ITGB3ITGAVMEP1B
SCHEMBL5577137 0.84 MEP1B (0.48) ITGB1ITGA5ITGB3ITGAVMEP1B
SCHEMBL28937452 0.83 MEP1B (0.52) GAAMAPTMEP1BCA2POLB
SCHEMBL28708005 0.83 MEP1B (0.52) GAAMAPTMEP1BCA2POLB
SCHEMBL27723663 0.81 ITGB1 (0.55) ITGB1ITGA5ITGB3ITGAVMME

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
US-RE29724-E NYLON, WITH AN ANTHRAQUINONE DYE CONTAINING CYCLIC ANHYDRIDE (FORMING) GROUPS IMPERIAL CHEMICAL INDUSTRIES LIMITED (GB) 1978-08-08 US disclosed