SCHEMBL4909648

SCHEMBL4909648

O=C(O)C1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]nc(Br)c23)CC1

nearest known ligand 0.49

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 16/20 0.49
AKT2 P31751 7/20 0.46
GSK3B P49841 3/20 0.46
CYP2C9 P11712 2/20 0.46
CYP2D6 P10635 1/20 0.46
RPS6KB1 P23443 1/20 0.46
ROCK2 O75116 1/20 0.44
KCNH2 Q12809 1/20 0.44
AKT3 Q9Y243 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
SCHEMBL4909756 0.83 AKT1 (0.53) AKT1AKT2GSK3B
SCHEMBL473370 0.83 AKT1 (0.43) AKT1AKT2GSK3BCYP2C9CYP2D6
SCHEMBL13885616 0.82 AKT2 (0.68) AKT1AKT2CYP2C9ROCK2KCNH2
SCHEMBL473311 0.79 MEN1 (0.50) AKT1RPS6KB1
SCHEMBL2797432 0.76 AKT1 (0.70) AKT1AKT2AKT3
SCHEMBL2797435 0.76 AKT1 (0.70) AKT1AKT2AKT3
SCHEMBL390598 0.76 AKT1 (0.81) AKT1AKT2RPS6KB1ROCK2KCNH2
SCHEMBL1790785 0.76 RPS6KB1 (0.47) AKT1RPS6KB1
SCHEMBL390670 0.75 AKT1 (0.82) AKT1AKT2RPS6KB1ROCK2KCNH2
SCHEMBL3032138 0.75 AKT1 (0.43) AKT1KCNH2

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
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
EP-1848719-A1 [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) 2007-10-31 EP disclosed
WO-2006071819-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) 2006-07-06 WO 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 14/4885AKT2 6/4885GSK3B 342/4885

“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.