SCHEMBL8947542

SCHEMBL8947542

CCOC(=O)NN=CN1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccccc2C(=O)O)C(=O)N(CCC(=O)O)C2CC2)C1

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
F2 P00734 11/20 0.40
ACACB O00763 1/20 0.31
ACACA Q13085 1/20 0.31
ALDH1A1 P00352 1/20 0.30
CCR8 P51685 1/20 0.30
CHRNB2 P17787 1/20 0.30
CHRNB4 P30926 1/20 0.30
CHRNA3 P32297 1/20 0.30
CHRNA4 P43681 1/20 0.30
P2RY12 Q9H244 1/20 0.30

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
SCHEMBL8947742 0.96 F2 (0.41) F2ALDH1A1
SCHEMBL7306645 0.91 F2 (0.41) F2ALDH1A1
SCHEMBL8947624 0.89 F2 (0.44) F2ALDH1A1
SCHEMBL7295658 0.87 F2 (0.46) F2ALDH1A1
Hydrochloric Acid SCHEMBL8947651 0.84 F2 (0.44) F2ALDH1A1
SCHEMBL7307422 0.83 F2 (0.55) F2
SCHEMBL7293781 0.83 F2 (0.46) F2ALDH1A1
SCHEMBL8947639 0.82 F2 (0.55) F2
SCHEMBL8947587 0.79 F2 (0.46) F2ALDH1A1
SCHEMBL9164171 0.79 F2 (0.54) F2

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-5578594-A ANTICOAGULANTS HOFFMANN-LA ROCHE INC. (US) 1996-11-26 US disclosed
US-5405854-A Anticoagulants HOFFMANN-LA ROCHE INC. (US) 1995-04-11 US disclosed