SCHEMBL1840474

SCHEMBL1840474

Nc1nccc(-c2c[nH]c3nccc(N[C@@H]4CCCC[C@H]4N)c23)n1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK5 Q00535 14/20 0.56
CDK9 P50750 12/20 0.56
CDK2 P24941 11/20 0.56
ROCK1 Q13464 6/20 0.56
PRKACA P17612 4/20 0.56
GSK3B P49841 4/20 0.56
DYRK1A Q13627 3/20 0.56
PDPK1 O15530 3/20 0.56
CDK1 P06493 3/20 0.56
CDC7 O00311 2/20 0.56
DAPK3 O43293 2/20 0.56
PRKD3 O94806 2/20 0.56
MAP4K4 O95819 2/20 0.56
PAK4 O96013 2/20 0.56
PIM1 P11309 2/20 0.56
FLT3 P36888 2/20 0.56
CLK2 P49760 2/20 0.56
CDK7 P50613 2/20 0.56
PRKX P51817 2/20 0.56
JAK3 P52333 2/20 0.56

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
SCHEMBL2239857 0.86 CDK5 (0.58) CDK5CDK9CDK2ROCK1PRKACA
SCHEMBL2240435 0.81 CDK5 (0.52) CDK5CDK9CDK2ROCK1PRKACA
SCHEMBL1838846 0.79 ROCK1 (0.66) CDK5CDK9CDK2ROCK1PDPK1
SCHEMBL1836014 0.78 ROCK1 (0.57) CDK5CDK9CDK2ROCK1PRKACA
SCHEMBL27835141 0.77 CDK5 (0.61) CDK5CDK9CDK2ROCK1PRKACA
SCHEMBL1841474 0.76 CCNT1 (0.51) CDK5CDK9CDK2ROCK1DYRK1A
SCHEMBL27835179 0.76 CDK5 (0.65) CDK5CDK9CDK2PRKACAGSK3B
SCHEMBL2994904 0.74 CDK5 (0.67) CDK5CDK9CDK2ROCK1PRKACA
SCHEMBL2984438 0.74 CDK5 (0.54) CDK5CDK9CDK2ROCK1PRKACA
SCHEMBL1839589 0.74 CDK5 (0.51) CDK5CDK9CDK2ROCK1PRKACA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2011526931-A 2011-10-20 JP claimed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US claimed
EP-2320895-A2 CDK MODULATORS Exelixis, Inc. (US) 2011-05-18 EP claimed
WO-2010003133-A2 CDK MODULATORS EXELIXIS INC. (US) 2010-01-07 WO claimed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110201599-A1 CDK Modulators CDK3, CDK1, CDKL1 CDK5 24/4885CDK9 6/4885CDK2 7/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.