SCHEMBL4592540

SCHEMBL4592540

NCCNC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1

nearest known ligand 0.67

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 15/20 0.67
AKT3 Q9Y243 3/20 0.55
NEK1 Q96PY6 1/20 0.52
IKBKB O14920 2/20 0.47
CHUK O15111 2/20 0.47
ROCK1 Q13464 1/20 0.47
AKT2 P31751 3/20 0.45
NUDT1 P36639 1/20 0.44

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
SCHEMBL14493840 0.91 NEK1 (0.64) AKT1AKT3NEK1IKBKBCHUK
SCHEMBL10125362 0.90 AKT1 (0.59) AKT1AKT3NEK1IKBKBCHUK
SCHEMBL10124877 0.88 AKT1 (0.57) AKT1AKT3NEK1IKBKBCHUK
SCHEMBL12346430 0.87 AKT1 (0.61) AKT1AKT3NEK1IKBKBCHUK
SCHEMBL12346484 0.87 AKT1 (0.56) AKT1AKT3NEK1IKBKBCHUK
SCHEMBL14494287 0.84 AKT1 (0.58) AKT1AKT3NEK1IKBKBCHUK
SCHEMBL10124969 0.83 AKT1 (0.62) AKT1NEK1IKBKBCHUKROCK1
SCHEMBL30649183 0.83 AKT1 (0.61) AKT1NEK1IKBKBCHUKROCK1
SCHEMBL10125059 0.83 AKT1 (0.61) AKT1NEK1IKBKBCHUKROCK1
SCHEMBL14493849 0.82 AKT1 (0.67) AKT1AKT3AKT2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1968568-A2 INHIBITORS OF Akt ACTIVITY SmithKline Beecham Corporation (US) 2008-09-17 EP disclosed
WO-2007076423-A2 INHIBITORS OF Akt ACTIVITY SMITHKLINE BEECHAM CORPORATION (US) 2007-07-05 WO disclosed
WO-2007076423-A2 INHIBITORS OF Akt ACTIVITY SMITHKLINE BEECHAM CORPORATION (US) 2007-07-05 WO disclosed