SCHEMBL4972026

SCHEMBL4972026

CC(C#CC(C)CC(=O)O)CC(=O)O

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SLC22A6 Q4U2R8 1/20 0.43
TDP1 Q9NUW8 2/20 0.41
CACNA2D1 P54289 2/20 0.39
CACNB3 P54284 1/20 0.39
CACNA1C Q13936 1/20 0.39
PGR P06401 1/20 0.39
ADRA1A P35348 1/20 0.39
HTR2B P41595 1/20 0.39
CACNA2D2 Q9NY47 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
MAPT P10636 1/20 0.37
FFAR1 O14842 2/20 0.36
GABRR1 P24046 2/20 0.36
LMNA P02545 1/20 0.36
FFAR3 O14843 1/20 0.35
TSHR P16473 1/20 0.35
ALDH1A1 P00352 1/20 0.35
CYP1A2 P05177 1/20 0.35

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
SCHEMBL3104077 0.87
SCHEMBL15669244 0.83 GRIK1 (0.36) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL2951344 0.80
SCHEMBL3104240 0.78
SCHEMBL1395015 0.78
SCHEMBL10870839 0.78
SCHEMBL17393286 0.78
SCHEMBL31695200 0.78
SCHEMBL5077944 0.71 SLC22A6 (0.50) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL304303 0.71 SLC22A6 (0.50) SLC22A6TDP1CACNA2D1CACNB3CACNA1C

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-0980016-B1 ALIGNING AGENT FOR LIQUID CRYSTAL NISSAN CHEMICAL IND LTD (JP) 2008-09-24 EP disclosed
EP-0980016-A1 ALIGNING AGENT FOR LIQUID CRYSTAL Nissan Chemical Industries, Ltd. (JP) 2000-02-16 EP disclosed