SCHEMBL21895605

SCHEMBL21895605

C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc(C)c2CC)CC1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ KRAS P01116 5/20 0.43
▸ TEAD3 Q99594 2/20 0.40
▸ HRH3 Q9Y5N1 7/20 0.39
▸ JAK3 P52333 1/20 0.39
▸ TLR9 Q9NR96 1/20 0.37
▸ TLR7 Q9NYK1 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ KCNH2 Q12809 1/20 0.37
▸ CACNA1F O60840 1/20 0.36
▸ BCHE P06276 1/20 0.36
▸ CACNA1D Q01668 1/20 0.36
▸ CACNA1S Q13698 1/20 0.36
▸ CACNA1C Q13936 1/20 0.36
▸ HRH4 Q9H3N8 1/20 0.36
▸ BTK Q06187 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
SCHEMBL22994789 0.91 KRAS (0.44) KRASTEAD3HRH3JAK3TLR7
SCHEMBL21896284 0.87 KRAS (0.40) KRASJAK3BTK
SCHEMBL22087281 0.86 KRAS (0.40) KRASTEAD3HRH3JAK3TLR9
SCHEMBL21895629 0.86 KRAS (0.38) KRASTEAD3HRH3JAK3BTK
SCHEMBL22994733 0.85 JAK3 (0.40) KRASTEAD3JAK3BTK
SCHEMBL22994767 0.83 BTK (0.44) KRASJAK3BTK
SCHEMBL21895574 0.80 KRAS (0.39) KRASJAK3BTK
SCHEMBL22994731 0.77 NUDT1 (0.38) KRASJAK3BTK
SCHEMBL21846179 0.77 TEAD3 (0.37) KRASTEAD3JAK3BTK
SCHEMBL19959230 0.73 KRAS (0.61) KRAS

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-2020055756-A1 COMBINATION THERAPIES Mirati Therapeutics, Inc. (US) 2020-03-19 — — WO disclosed
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