SCHEMBL8947700

SCHEMBL8947700

NN=CN1CCO[C@@H](CNC(=O)CC(NS(=O)(=O)c2ccccc2C(=O)O)C(=O)N(CCC(=O)O)C2CC2)C1

nearest known ligand 0.35

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
F2 P00734 7/20 0.35
KCNA5 P22460 1/20 0.34
HPGD P15428 2/20 0.33
ALDH1A1 P00352 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C9 P11712 1/20 0.33
PKM P14618 1/20 0.33
CYP2C19 P33261 1/20 0.33
ITGB3 P05106 1/20 0.32
ITGA2B P08514 1/20 0.32
PSMB8 P28062 1/20 0.31
PSMB5 P28074 1/20 0.31

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
SCHEMBL8947782 0.93 F2 (0.35) F2KCNA5HPGDALDH1A1CYP3A4
SCHEMBL8947704 0.89 F2 (0.43) F2KCNA5HPGDALDH1A1CYP3A4
SCHEMBL7297129 0.89 F2 (0.43) F2KCNA5HPGDALDH1A1CYP3A4
Trifluoroacetic Acid SCHEMBL8947764 0.85 F2 (0.33) F2KCNA5
SCHEMBL7298314 0.83 F2 (0.42) F2KCNA5HPGD
SCHEMBL7395547 0.81 CYP1A2 (0.41) ALDH1A1ITGB3ITGA2B
SCHEMBL8947624 0.81 F2 (0.44) F2ALDH1A1
SCHEMBL9283351 0.80 F2 (0.35) F2ALDH1A1PKM
Trifluoroacetic Acid SCHEMBL8948194 0.77 F2 (0.46) F2
SCHEMBL8947542 0.77 F2 (0.40) F2ALDH1A1

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