SCHEMBL23084650

SCHEMBL23084650

CC(C)N1NNc2cc(B3OC(C)(C)C(C)(C)O3)ccc21

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ LPL P06858 13/20 0.39
▸ LIPG Q9Y5X9 13/20 0.39
▸ BACE1 P56817 2/20 0.35
▸ IDO1 P14902 1/20 0.33
▸ TDO2 P48775 1/20 0.33
▸ IRAK4 Q9NWZ3 1/20 0.32
▸ ESR2 Q92731 1/20 0.32
▸ CA1 P00915 2/20 0.32
▸ CA2 P00918 2/20 0.32
▸ CA9 Q16790 2/20 0.32
▸ CA12 O43570 1/20 0.32
▸ CA3 P07451 1/20 0.32
▸ CA4 P22748 1/20 0.32
▸ CA6 P23280 1/20 0.32
▸ CA5A P35218 1/20 0.32
▸ CA7 P43166 1/20 0.32
▸ CA14 Q9ULX7 1/20 0.32
▸ CA5B Q9Y2D0 1/20 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
SCHEMBL19906344 0.84 LPL (0.42) LPLLIPGIDO1TDO2IRAK4
SCHEMBL23084786 0.71 ALDH1A1 (0.35) —
SCHEMBL21731218 0.69 LPL (0.44) LPLLIPGIRAK4ESR2CA1
SCHEMBL23084648 0.69 ADRA2A (0.32) —
SCHEMBL21176822 0.68 BACE1 (0.37) LPLLIPGBACE1IDO1TDO2
SCHEMBL27007905 0.67 BACE1 (0.30) BACE1
SCHEMBL21392309 0.67 LIPG (0.54) LPLLIPGIRAK4CA1CA2
SCHEMBL20206428 0.67 LPL (0.42) LPLLIPGIDO1TDO2IRAK4
SCHEMBL17673204 0.67 LPL (0.40) LPLLIPGBACE1IRAK4ESR2
SCHEMBL18239340 0.67 IRAK4 (0.44) LPLLIPGBACE1IRAK4ESR2

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
WO-2021046183-A1 METHODS OF TREATING EPILEPSY USING THE SAME TREVENA, INC. (US) 2021-03-11 — — WO disclosed
Send feedback