SCHEMBL12693236

SCHEMBL12693236

CC(C)(C)OC(=O)NCCOc1cc(Br)ccc1N

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CA12 O43570 5/20 0.50
CA1 P00915 5/20 0.50
CA2 P00918 5/20 0.50
CA9 Q16790 5/20 0.50
AAK1 Q2M2I8 10/20 0.47
PDK2 Q15119 1/20 0.42
SCN9A Q15858 1/20 0.41
CYP1A1 P04798 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2B6 P20813 1/20 0.41
CYP2C19 P33261 1/20 0.41
CYP3A43 Q9HB55 1/20 0.41
IDO1 P14902 1/20 0.41

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
SCHEMBL26001198 0.88 CA12 (0.50) CA12CA1CA2CA9AAK1
SCHEMBL21609702 0.87 CA12 (0.52) CA12CA1CA2CA9PDK2
SCHEMBL16123200 0.86 CA12 (0.51) CA12CA1CA2CA9AAK1
SCHEMBL12693235 0.85 CA12 (0.51) CA12CA1CA2CA9AAK1
SCHEMBL16593018 0.85 AAK1 (0.51) CA12CA1CA2CA9AAK1
SCHEMBL31759032 0.84 CA1 (0.49) CA12CA1CA2CA9PDK2
SCHEMBL31078591 0.84 CA12 (0.49) CA12CA1CA2CA9AAK1
SCHEMBL17958036 0.84 CA12 (0.49) CA12CA1CA2CA9AAK1
SCHEMBL23629002 0.83 CA12 (0.48) CA12CA1CA2CA9PDK2
SCHEMBL23457849 0.83 CA12 (0.48) CA12CA1CA2CA9AAK1

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
US-8343955-B2 Benzoxazepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2013-01-01 US disclosed
WO-2012126901-A1 BENZOXAZEPIN COMPOUNDS SELECTIVE FOR PI3K P110 DELTA AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2012-09-27 WO disclosed
US-20120244149-A1 BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE BLAQUIERE NICOLE (US) 2012-09-27 US disclosed
US-20120245144-A1 BENZOXAZEPIN COMPOUNDS SELECTIVE FOR PI3K P110 DELTA AND METHODS OF USE GENENTECH, INC. (US) 2012-09-27 US disclosed
WO-2011036280-A1 BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2011-03-31 WO disclosed
US-20110076292-A1 BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2011-03-31 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 (3 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-20120244149-A1 BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE BMX, PIK3CA, PI4KA CA12 1715/4885CA1 663/4885CA2 876/4885
US-20120245144-A1 BENZOXAZEPIN COMPOUNDS SELECTIVE FOR PI3K P110 DELTA AND METHODS OF USE PIK3CA, PIK3CD, PIK3R4 CA12 3334/4885CA1 1943/4885CA2 1669/4885
US-20110076292-A1 BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE BMX, PIK3CA, PI4KA CA12 1715/4885CA1 663/4885CA2 876/4885

“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.