SCHEMBL4376047

SCHEMBL4376047

C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PLK1 P53350 10/20 1.00
ROCK1 Q13464 4/20 1.00
ROCK2 O75116 3/20 1.00
CHEK2 O96017 3/20 1.00
CDC42BPA Q5VT25 3/20 1.00
CHEK1 O14757 2/20 1.00
GSK3A P49840 2/20 1.00
GSK3B P49841 2/20 1.00
PRKX P51817 2/20 1.00
CSNK1G2 P78368 2/20 1.00
CLK4 Q9HAZ1 2/20 1.00
CSNK1G1 Q9HCP0 2/20 1.00
STK17A Q9UEE5 2/20 1.00
CSNK1G3 Q9Y6M4 2/20 1.00
DAPK3 O43293 2/20 1.00
PIM1 P11309 2/20 1.00
PLK3 Q9H4B4 2/20 1.00
CDC7 O00311 1/20 1.00
PLK4 O00444 1/20 1.00
PRKCZ Q05513 1/20 1.00

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
SCHEMBL4376049 1.00 PLK1 (1.00) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL4376007 0.83 MAPKAPK2 (0.86) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL7345066 0.82 PLK1 (0.70) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL8371986 0.82 PLK1 (0.70) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL4368075 0.79 MAPKAPK2 (1.00) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL4365652 0.79 MAPKAPK2 (1.00) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL4364169 0.79 MAPKAPK2 (1.00) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL8423534 0.78 PLK1 (0.63) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL4368077 0.78 MAPKAPK2 (0.78) PLK1ROCK1ROCK2CHEK2CDC42BPA
SCHEMBL7347226 0.78 PLK1 (0.67) PLK1ROCK1ROCK2CHEK2CDC42BPA

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009012375-A2 SQUARATE KINASE INHIBITORS WYETH (US) 2009-01-22 WO disclosed
EP-0796243-B1 DIAMINOCYCLOBUTENE-3,4-DIONES AMERICAN HOME PROD (US) 1999-01-27 EP disclosed
EP-0796243-A1 DIAMINOCYCLOBUTENE-3,4-DIONES AMERICAN HOME PRODUCTS CORPORATION (US) 1997-09-24 EP disclosed
WO-1996015103-A1 DIAMINOCYCLOBUTENE-3,4-DIONES AMERICAN HOME PRODUCTS CORPORATION (US) 1996-05-23 WO disclosed
US-5512585-A MUSCLE RELAXANT AMERICAN HOME PRODUCTS CORPORATION (US) 1996-04-30 US disclosed