SCHEMBL3839736

SCHEMBL3839736

CC(C)(C)OC(=O)n1c(-c2cc(-c3cccnc3)cc3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TTK P33981 1/20 0.37
NR1H2 P55055 8/20 0.36
WNT1 P04628 3/20 0.36
DYRK1A Q13627 3/20 0.36
CLK2 P49760 1/20 0.36
CLK3 P49761 1/20 0.36
CCNK O75909 1/20 0.35
CDK12 Q9NYV4 1/20 0.35
CDK4 P11802 1/20 0.35
CCND1 P24385 1/20 0.35
TBK1 Q9UHD2 2/20 0.35
NR1H3 Q13133 2/20 0.35
CHEK1 O14757 1/20 0.35
ACHE P22303 1/20 0.35
PARP1 P09874 1/20 0.34
KIT P10721 1/20 0.34
DCTPP1 Q9H773 1/20 0.34

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
SCHEMBL3835772 0.92 NR1H2 (0.41) NR1H2NR1H3
SCHEMBL3842078 0.91 NR1H2 (0.36) NR1H2NR1H3PARP1
SCHEMBL3839371 0.89 CHEK1 (0.42) NR1H2NR1H3CHEK1PARP1
SCHEMBL3837598 0.88 NR1H2 (0.38) NR1H2NR1H3
SCHEMBL3837852 0.88 NR1H2 (0.41) NR1H2NR1H3PARP1
SCHEMBL3835637 0.88 CLK2 (0.38) NR1H2DYRK1ACLK2CLK3TBK1
SCHEMBL3835632 0.87 PARP1 (0.40) NR1H2NR1H3PARP1
SCHEMBL3835025 0.87 PARP1 (0.40) NR1H2NR1H3PARP1
SCHEMBL3835114 0.87 NR1H2 (0.40) NR1H2NR1H3
SCHEMBL3837040 0.86 NR1H2 (0.41) NR1H2NR1H3

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-2108642-A1 JAK INHIBITOR Kyowa Hakko Kirin Co., Ltd. (JP) 2009-10-14 EP disclosed