SCHEMBL22985944

SCHEMBL22985944

COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2[S+]([O-])C(C)C)c2cn[nH]c2n1

nearest known ligand 0.52

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ LRRK2 Q5S007 16/20 0.52
▸ MAPK7 Q13164 4/20 0.52
▸ FES P07332 1/20 0.48
▸ FLT3 P36888 1/20 0.48
▸ BRD4 O60885 1/20 0.47
▸ BRDT Q58F21 1/20 0.47
▸ SMYD2 Q9NRG4 1/20 0.46
▸ DCLK1 O15075 1/20 0.45

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
SCHEMBL22985909 0.87 MAPK7 (0.52) LRRK2MAPK7BRD4BRDTDCLK1
SCHEMBL22985860 0.87 LRRK2 (0.53) LRRK2MAPK7FESFLT3BRD4
SCHEMBL4047900 0.86 FES (0.66) LRRK2MAPK7FESFLT3DCLK1
SCHEMBL22985861 0.81 FES (0.59) LRRK2MAPK7FESFLT3DCLK1
SCHEMBL22985873 0.79 FES (0.62) FESFLT3
SCHEMBL18018798 0.73 TTK (0.54) LRRK2MAPK7FESFLT3BRD4
SCHEMBL18018900 0.73 MAPK7 (0.55) LRRK2MAPK7BRD4BRDTDCLK1
SCHEMBL22985881 0.72 MAPK7 (0.53) LRRK2MAPK7BRD4BRDTDCLK1
SCHEMBL17980630 0.72 LRRK2 (0.81) LRRK2
SCHEMBL12729189 0.72 LRRK2 (0.66) LRRK2MAPK7FLT3DCLK1

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
EP-3778604-A1 LRRK2 INHIBITORS AND METHODS OF MAKING AND USING THE SAME Dana Farber Cancer Institute, Inc. (US) 2021-02-17 — — EP disclosed
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