SCHEMBL473453

SCHEMBL473453

CN(C)CCc1cc(Cl)ccc1N(C(=O)O)C1CCN(c2ncnc3[nH]nc(Br)c23)CC1

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 6/20 0.38
RPS6KB1 P23443 3/20 0.38
AKT2 P31751 3/20 0.38
RPS6KA3 P51812 2/20 0.38
CHIT1 Q13231 3/20 0.38
CHIA Q9BZP6 3/20 0.38
STK4 Q13043 2/20 0.36
STK3 Q13188 2/20 0.36
LRRK2 Q5S007 2/20 0.36
JAK1 P23458 2/20 0.36
CHRM4 P08173 1/20 0.35
JAK2 O60674 2/20 0.34
JAK3 P52333 1/20 0.34
LIMK2 P53671 1/20 0.34
HRH4 Q9H3N8 1/20 0.34
ROCK2 O75116 1/20 0.34
AKT3 Q9Y243 1/20 0.34
KCNH2 Q12809 2/20 0.33

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
SCHEMBL473320 0.79 AKT1 (0.42) AKT1RPS6KB1AKT2RPS6KA3CHIT1
SCHEMBL29894785 0.79 AKT1 (0.42) AKT1RPS6KB1AKT2RPS6KA3CHIT1
SCHEMBL473407 0.79 JAK1 (0.38) AKT1RPS6KB1AKT2RPS6KA3CHIT1
SCHEMBL473314 0.78 AKT1 (0.40) AKT1RPS6KB1AKT2RPS6KA3CHIT1
SCHEMBL473413 0.75 AKT1 (0.38) AKT1RPS6KB1AKT2CHIT1CHIA
SCHEMBL29894894 0.72 RPS6KB1 (0.37) AKT1RPS6KB1AKT2RPS6KA3JAK1
SCHEMBL473328 0.72 RPS6KB1 (0.37) AKT1RPS6KB1AKT2RPS6KA3JAK1
SCHEMBL473322 0.72 AKT1 (0.42) AKT1RPS6KB1AKT2RPS6KA3JAK1
SCHEMBL28474751 0.72 RPS6KB1 (0.53) AKT1RPS6KB1AKT2RPS6KA3LRRK2
SCHEMBL473371 0.72 AKT1 (0.38) AKT1RPS6KB1AKT2STK4STK3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1848719-B1 [1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL]-PIPERIDINE OR -PIPERAZINE COMPOUNDS AS SERINE-THREONINE KINASE MODULATORS (P70S6K, ATK1 AND ATK2) FOR THE TREATMENT OF IMMUNOLOGICAL, INFLAMMATORY AND PROLIFERATIVE DISEASES EXELIXIS INC (US) 2012-02-01 EP claimed
EP-2101759-B1 METHODS OF USING MEK INHIBITORS EXELIXIS INC (US) 2018-10-10 EP disclosed
EP-2139483-B9 COMBINATION THERAPIES COMPRISING A QUINOXALINE INHIBITOR OF PI3K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS INC (US) 2014-05-21 EP disclosed
EP-2139483-B1 COMBINATION THERAPIES COMPRISING A QUINOXALINE INHIBITOR OF PI3K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS INC (US) 2013-09-18 EP disclosed
EP-1848719-B1 [1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL]-PIPERIDINE OR -PIPERAZINE COMPOUNDS AS SERINE-THREONINE KINASE MODULATORS (P70S6K, ATK1 AND ATK2) FOR THE TREATMENT OF IMMUNOLOGICAL, INFLAMMATORY AND PROLIFERATIVE DISEASES EXELIXIS INC (US) 2012-02-01 EP disclosed
US-7994172-B2 [1-(3-bromo-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl](4-chlorophenyl)methanol; kinase-dependent diseases, invasive cell growth, and metabolism EXELIXIS, INC. (US) 2011-08-09 US disclosed
US-20080188482-A1 [1H-Pyrazolo[3, 4-D]Pyrimidin-4-Yl]-Piperidine or -Piperazine Compounds as Serine-Theoronine Kinase Modulators (P70s6k, Atk1 and Atk2) for the Treatment of Immunological, Inflammatory and Proliferative Diseases EXELIXIS, INC. (US) 2008-08-07 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-20080188482-A1 [1H-Pyrazolo[3, 4-D]Pyrimidin-4-Yl]-Piperidine or -Piperazine Compounds as Serine-Theoronine Kinase Modulators (P70s6k, Atk1 and Atk2) for the Treatment of Immunological, Inflammatory and Proliferative Diseases PDPK1, MTOR, RPS6KA2 AKT1 14/4885RPS6KB1 10/4885AKT2 6/4885

“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.