SCHEMBL1613601

SCHEMBL1613601

CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3nc(C4(F)COC4)n(C)c3n2)cc1

nearest known ligand 0.73

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MTOR P42345 20/20 0.73
PIK3CA P42336 8/20 0.73
PIK3CD O00329 6/20 0.73
RPTOR Q8N122 3/20 0.64
MLST8 Q9BVC4 3/20 0.64
KCNH2 Q12809 1/20 0.64
RICTOR Q6R327 1/20 0.64
MAPKAP1 Q9BPZ7 1/20 0.64

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
SCHEMBL1613599 1.00 MTOR (0.73) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1613012 0.92 MTOR (0.68) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1613011 0.92 MTOR (0.68) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1610781 0.92 MTOR (0.74) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1610777 0.92 MTOR (0.74) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1613129 0.88 MTOR (0.73) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1613130 0.88 MTOR (0.73) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1611303 0.87 MTOR (0.72) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1611305 0.87 MTOR (0.72) MTORPIK3CAPIK3CDRPTORMLST8
SCHEMBL1897373 0.86 MTOR (0.70) MTORPIK3CAPIK3CDRPTORMLST8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2498780-B1 N-9-SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE HOFFMANN LA ROCHE (CH) 2016-09-07 EP claimed
US-8288381-B2 N-9 substituted purine compounds, compositions and methods of use GENENTECH, INC. (US) 2012-10-16 US claimed
EP-2498780-A2 N-9-SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE F. Hoffmann-La Roche AG (CH) 2012-09-19 EP claimed
WO-2011058027-A2 N-9-SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2011-05-19 WO claimed
US-20110086841-A1 N-9 SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE GENENTECH, INC. (US) 2011-04-14 US claimed
EP-2498780-B1 N-9-SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE HOFFMANN LA ROCHE (CH) 2016-09-07 EP disclosed
US-8288381-B2 N-9 substituted purine compounds, compositions and methods of use GENENTECH, INC. (US) 2012-10-16 US disclosed
EP-2498780-A2 N-9-SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE F. Hoffmann-La Roche AG (CH) 2012-09-19 EP disclosed
WO-2011058027-A2 N-9-SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2011-05-19 WO disclosed
US-20110086841-A1 N-9 SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE GENENTECH, INC. (US) 2011-04-14 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-20110086841-A1 N-9 SUBSTITUTED PURINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE ADORA3, ADORA2A, ADORA2B MTOR 3111/4885PIK3CA 1026/4885PIK3CD 2190/4885

“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.