SCHEMBL28450751

SCHEMBL28450751

[2H]C([2H])([2H])N(CC(=O)OC(C)C=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1NC(=N)N

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.35
ALDH1A1 P00352 8/20 0.34
MCOLN3 Q8TDD5 2/20 0.34
HTT P42858 2/20 0.34
MAPT P10636 7/20 0.34
LMNA P02545 4/20 0.34
MEN1 O00255 4/20 0.34
KMT2A Q03164 4/20 0.34
GAA P10253 3/20 0.34
NPSR1 Q6W5P4 1/20 0.34
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 2/20 0.32

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
SCHEMBL28440388 0.87 POLB (0.32) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL28436164 0.84 MAPT (0.45) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL28434738 0.83 ALDH1A1 (0.39) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL28441986 0.80 POLB (0.31) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL22492502 0.76 MAPT (0.40) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL26247537 0.73 MAPT (0.53) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL22492559 0.69 MAPT (0.44) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL22492511 0.69 MAPT (0.44) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL22492626 0.65 MAPT (0.52) POLBALDH1A1MCOLN3HTTMAPT
SCHEMBL22492413 0.63 MAPT (0.45) POLBALDH1A1MCOLN3HTTMAPT

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
CN-111417620-A Creatine prodrugs, compositions thereof, and methods of use 奥特吉尼克斯制药公司 2020-07-14 CN disclosed