SCHEMBL4439416

SCHEMBL4439416

CC(C)(C)OC(=O)NCC(=O)NCCCCO.NCCCCO

nearest known ligand 0.65

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.65
MAOA P21397 1/20 0.50
MAOB P27338 1/20 0.50
MEN1 O00255 1/20 0.43
GAA P10253 1/20 0.43
KMT2A Q03164 1/20 0.43
CA1 P00915 9/20 0.42
CA2 P00918 9/20 0.42
CA12 O43570 6/20 0.42
CA9 Q16790 6/20 0.42
PAOX Q6QHF9 2/20 0.40
SLC6A5 Q9Y345 2/20 0.39
TLR2 O60603 1/20 0.37
TLR1 Q15399 1/20 0.37
CYP3A4 P08684 1/20 0.36

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
SCHEMBL3311637 0.93 TDP1 (0.75) TDP1MAOAMAOBMEN1GAA
SCHEMBL22929002 0.91 TDP1 (0.78) TDP1MAOAMAOBMEN1GAA
SCHEMBL23571295 0.90 MAOA (0.53) TDP1MAOAMAOBMEN1GAA
SCHEMBL12085674 0.86 MAOA (0.57) TDP1MAOAMAOBMEN1GAA
SCHEMBL14723706 0.85 TDP1 (0.66) TDP1MAOAMAOBMEN1GAA
SCHEMBL4589365 0.83 MAOA (0.47) TDP1MAOAMAOBMEN1GAA
SCHEMBL181700 0.83 TDP1 (0.68) TDP1MAOAMAOBMEN1GAA
SCHEMBL22688015 0.82 MAOA (0.46) TDP1MAOAMAOBMEN1GAA
SCHEMBL16006895 0.82 MAOA (0.46) TDP1MAOAMAOBMEN1GAA
Hydrochloric Acid SCHEMBL2121609 0.81 TDP1 (0.66) TDP1MAOAMAOBMEN1GAA

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
EP-2125695-A2 NITRIC OXIDE DONOR COMPOUNDS Nicox S.A. (FR) 2009-12-02 EP disclosed
WO-2008095841-A2 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2008-08-14 WO disclosed