SCHEMBL29953534

SCHEMBL29953534

[C-]#[N+]c1cccc(C#N)c1

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 1/20 0.44
TSHR P16473 1/20 0.42
CLK4 Q9HAZ1 1/20 0.41
GSK3B P49841 2/20 0.38
DRD2 P14416 1/20 0.38
DRD3 P35462 1/20 0.38
ALDH1A1 P00352 2/20 0.37
MAPT P10636 2/20 0.37
HDAC8 Q9BY41 1/20 0.36
IDO1 P14902 3/20 0.36
NOTUM Q6P988 1/20 0.36
MAOB P27338 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 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
SCHEMBL3594003 1.00 ENPP2 (0.44) ENPP2TSHRCLK4GSK3BDRD2
SCHEMBL1629915 0.84 FBP1 (0.50) MAOB
SCHEMBL12230306 0.81 FBP1 (0.48) MAOB
SCHEMBL11930766 0.81 CLK4 (0.54) TSHRCLK4ALDH1A1MAPTIDO1
SCHEMBL12271100 0.81 ENPP2 (0.57) ENPP2TSHRCLK4GSK3BDRD2
SCHEMBL12417362 0.81 CLK4 (0.36) ENPP2TSHRCLK4GSK3BDRD2
SCHEMBL28592899 0.80 ENPP2 (0.45) ENPP2TSHRCLK4GSK3BDRD2
SCHEMBL11930765 0.80 CLK4 (0.53) TSHRCLK4ALDH1A1MAPTIDO1
SCHEMBL13170987 0.78 PGR (0.47) CLK4ALDH1A1
SCHEMBL12408530 0.78 TBXAS1 (0.46)

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-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed